[4-(aminomethyl)phenyl]methanol;[4-(azidomethyl)phenyl]methanol;[4-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenyl]methanol;(2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];henicosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119-hexacontayne;methane;tricosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121-henhexacontayne

C297H69Cl2F4N9O5S2 — CID 164970337

IUPAC[4-(aminomethyl)phenyl]methanol;[4-(azidomethyl)phenyl]methanol;[4-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenyl]methanol;(2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];henicosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119-hexacontayne;methane;tricosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121-henhexacontayne
SMILESC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#C[C@@H]1C[C@]2(C[C@H](C)N1)OCC(F)(F)c1cc(Cl)sc12.C[C@H]1C[C@@]2(C[C@@H](c3cn(Cc4ccc(CO)cc4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12.NCc1ccc(CO)cc1.[N-]=[N+]=NCc1ccc(CO)cc1
InChIInChI=1S/C123H4.C121H4.C22H23ClF2N4O2S.C14H14ClF2NOS.C8H9N3O.C8H11NO.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-13-7-21(20-16(6-19(23)32-20)22(24,25)12-31-21)8-17(26-13)18-10-29(28-27-18)9-14-2-4-15(11-30)5-3-14;1-3-9-6-13(5-8(2)18-9)12-10(4-11(15)20-12)14(16,17)7-19-13;9-11-10-5-7-1-3-8(6-12)4-2-7;9-5-7-1-3-8(6-10)4-2-7;/h1H,2H3;1H,2H3;2-6,10,13,17,26,30H,7-9,11-12H2,1H3;1,4,8-9,18H,5-7H2,2H3;1-4,12H,5-6H2;1-4,10H,5-6,9H2;1H4/t;;13-,17-,21-;8-,9+,13-;;;/m..00.../s1
InChIKeyDAOPQSNDSRRYSH-QAZGVAMYSA-N
MW4053.91 g/mol
LogP12.80
Rot. Bonds9

About [4-(aminomethyl)phenyl]methanol;[4-(azidomethyl)phenyl]methanol;[4-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenyl]methanol;(2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];henicosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119-hexacontayne;methane;tricosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121-henhexacontayne

[4-(aminomethyl)phenyl]methanol;[4-(azidomethyl)phenyl]methanol;[4-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenyl]methanol;(2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];henicosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119-hexacontayne;methane;tricosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121-henhexacontayne (PubChem CID 164970337) has the molecular formula C297H69Cl2F4N9O5S2 and a molecular weight of 4053.91 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl]methanol;[4-(azidomethyl)phenyl]methanol;[4-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenyl]methanol;(2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];henicosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119-hexacontayne;methane;tricosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121-henhexacontayne.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl]methanol;[4-(azidomethyl)phenyl]methanol;[4-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenyl]methanol;(2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];henicosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119-hexacontayne;methane;tricosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121-henhexacontayne
PubChem CID164970337
Molecular FormulaC297H69Cl2F4N9O5S2
Molecular Weight4053.91 g/mol
Exact Mass4049.42
IUPAC Name[4-(aminomethyl)phenyl]methanol;[4-(azidomethyl)phenyl]methanol;[4-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenyl]methanol;(2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];henicosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119-hexacontayne;methane;tricosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121-henhexacontayne
SMILESC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#C[C@@H]1C[C@]2(C[C@H](C)N1)OCC(F)(F)c1cc(Cl)sc12.C[C@H]1C[C@@]2(C[C@@H](c3cn(Cc4ccc(CO)cc4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12.NCc1ccc(CO)cc1.[N-]=[N+]=NCc1ccc(CO)cc1
InChIInChI=1S/C123H4.C121H4.C22H23ClF2N4O2S.C14H14ClF2NOS.C8H9N3O.C8H11NO.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-13-7-21(20-16(6-19(23)32-20)22(24,25)12-31-21)8-17(26-13)18-10-29(28-27-18)9-14-2-4-15(11-30)5-3-14;1-3-9-6-13(5-8(2)18-9)12-10(4-11(15)20-12)14(16,17)7-19-13;9-11-10-5-7-1-3-8(6-12)4-2-7;9-5-7-1-3-8(6-10)4-2-7;/h1H,2H3;1H,2H3;2-6,10,13,17,26,30H,7-9,11-12H2,1H3;1,4,8-9,18H,5-7H2,2H3;1-4,12H,5-6H2;1-4,10H,5-6,9H2;1H4/t;;13-,17-,21-;8-,9+,13-;;;/m..00.../s1
InChIKeyDAOPQSNDSRRYSH-QAZGVAMYSA-N
XLogP12.80
TPSA208.70 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms319
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004053.91
LogP ≤ 512.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze [4-(aminomethyl)phenyl]methanol;[4-(azidomethyl)phenyl]methanol;[4-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenyl]methanol;(2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];henicosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119-hexacontayne;methane;tricosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121-henhexacontayne with MolForge

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Related Compounds

5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1,3-dihydrobenzimidazol-2-one
CID 164725846
(2R)-4-[4-[(2'S,6'S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-2-methylbutan-1-ol
CID 164726090
2-chloro-2'-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 175725299
1-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-3-methoxypropan-2-ol
CID 164726170
(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(oxan-4-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 164725620
(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[2-(5-methylpyrazol-1-yl)ethyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 164726084
(2'S,4S,6'S,7S)-2-chloro-2'-[1-(2-hydroxy-2-methylpropyl)triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 164725782
(2'S,4S,6'S,7S)-2-chloro-2'-[1-[[4-(hydroxymethyl)oxan-4-yl]methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 164725636
(2'S,4S,6'S)-2-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 164725841
2-chloro-2'-methyl-6'-pyridazin-4-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726140
5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]pyrimidin-2-amine
CID 164725799
(1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol
CID 168912613

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl]methanol;[4-(azidomethyl)phenyl]methanol;[4-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenyl]methanol;(2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];henicosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119-hexacontayne;methane;tricosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121-henhexacontayne?
The IUPAC name of [4-(aminomethyl)phenyl]methanol;[4-(azidomethyl)phenyl]methanol;[4-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenyl]methanol;(2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];henicosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119-hexacontayne;methane;tricosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121-henhexacontayne (CID 164970337) is [4-(aminomethyl)phenyl]methanol;[4-(azidomethyl)phenyl]methanol;[4-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenyl]methanol;(2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];henicosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119-hexacontayne;methane;tricosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121-henhexacontayne.
What is the SMILES notation for [4-(aminomethyl)phenyl]methanol;[4-(azidomethyl)phenyl]methanol;[4-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenyl]methanol;(2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];henicosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119-hexacontayne;methane;tricosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121-henhexacontayne?
The canonical SMILES for [4-(aminomethyl)phenyl]methanol;[4-(azidomethyl)phenyl]methanol;[4-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenyl]methanol;(2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];henicosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119-hexacontayne;methane;tricosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121-henhexacontayne is C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#C[C@@H]1C[C@]2(C[C@H](C)N1)OCC(F)(F)c1cc(Cl)sc12.C[C@H]1C[C@@]2(C[C@@H](c3cn(Cc4ccc(CO)cc4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12.NCc1ccc(CO)cc1.[N-]=[N+]=NCc1ccc(CO)cc1.
What is the InChIKey of [4-(aminomethyl)phenyl]methanol;[4-(azidomethyl)phenyl]methanol;[4-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenyl]methanol;(2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];henicosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119-hexacontayne;methane;tricosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121-henhexacontayne?
The InChIKey is DAOPQSNDSRRYSH-QAZGVAMYSA-N. The full InChI is InChI=1S/C123H4.C121H4.C22H23ClF2N4O2S.C14H14ClF2NOS.C8H9N3O.C8H11NO.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-13-7-21(20-16(6-19(23)32-20)22(24,25)12-31-21)8-17(26-13)18-10-29(28-27-18)9-14-2-4-15(11-30)5-3-14;1-3-9-6-13(5-8(2)18-9)12-10(4-11(15)20-12)14(16,17)7-19-13;9-11-10-5-7-1-3-8(6-12)4-2-7;9-5-7-1-3-8(6-10)4-2-7;/h1H,2H3;1H,2H3;2-6,10,13,17,26,30H,7-9,11-12H2,1H3;1,4,8-9,18H,5-7H2,2H3;1-4,12H,5-6H2;1-4,10H,5-6,9H2;1H4/t;;13-,17-,21-;8-,9+,13-;;;/m..00.../s1.
What are the key properties of [4-(aminomethyl)phenyl]methanol;[4-(azidomethyl)phenyl]methanol;[4-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenyl]methanol;(2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];henicosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119-hexacontayne;methane;tricosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121-henhexacontayne?
[4-(aminomethyl)phenyl]methanol;[4-(azidomethyl)phenyl]methanol;[4-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenyl]methanol;(2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];henicosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119-hexacontayne;methane;tricosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121-henhexacontayne has a molecular weight of 4053.91 g/mol, XLogP of 12.80, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl]methanol;[4-(azidomethyl)phenyl]methanol;[4-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenyl]methanol;(2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];henicosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119-hexacontayne;methane;tricosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121-henhexacontayne is sourced from PubChem (CID 164970337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).