2,8,14,20,26,32-hexakis(1,5-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;2,8,14,20,26,32-hexakis(1,8-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;[4-[8,14,20,26,32-pentakis(4-benzoylphenyl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaen-2-yl]phenyl]-phenylmethanone

C282H186N42O6 — CID 159352408

IUPAC2,8,14,20,26,32-hexakis(1,5-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;2,8,14,20,26,32-hexakis(1,8-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;[4-[8,14,20,26,32-pentakis(4-benzoylphenyl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaen-2-yl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(-n2c3cccc(c3)n(-c3ccc(C(=O)c4ccccc4)cc3)c3cccc(c3)n(-c3ccc(C(=O)c4ccccc4)cc3)c3cccc(c3)n(-c3ccc(C(=O)c4ccccc4)cc3)c3cccc(c3)n(-c3ccc(C(=O)c4ccccc4)cc3)c3cccc(c3)n(-c3ccc(C(=O)c4ccccc4)cc3)c3cccc2c3)cc1.c1cnc2c(-n3c4cccc(c4)n(-c4ccnc5cccnc45)c4cccc(c4)n(-c4ccnc5cccnc45)c4cccc(c4)n(-c4ccnc5cccnc45)c4cccc(c4)n(-c4ccnc5cccnc45)c4cccc(c4)n(-c4ccnc5cccnc45)c4cccc3c4)ccnc2c1.c1cnc2nccc(-n3c4cccc(c4)n(-c4ccnc5ncccc45)c4cccc(c4)n(-c4ccnc5ncccc45)c4cccc(c4)n(-c4ccnc5ncccc45)c4cccc(c4)n(-c4ccnc5ncccc45)c4cccc(c4)n(-c4ccnc5ncccc45)c4cccc3c4)c2c1
InChIInChI=1S/C114H78N6O6.2C84H54N18/c121-109(79-25-7-1-8-26-79)85-49-61-91(62-50-85)115-97-37-19-39-99(73-97)116(92-63-51-86(52-64-92)110(122)80-27-9-2-10-28-80)101-41-21-43-103(75-101)118(94-67-55-88(56-68-94)112(124)82-31-13-4-14-32-82)105-45-23-47-107(77-105)120(96-71-59-90(60-72-96)114(126)84-35-17-6-18-36-84)108-48-24-46-106(78-108)119(95-69-57-89(58-70-95)113(125)83-33-15-5-16-34-83)104-44-22-42-102(76-104)117(100-40-20-38-98(115)74-100)93-65-53-87(54-66-93)111(123)81-29-11-3-12-30-81;1-13-55-49-56(14-1)98(74-32-44-86-68-26-8-38-92-80(68)74)58-16-3-18-60(51-58)100(76-34-46-88-70-28-10-40-94-82(70)76)62-20-5-22-64(53-62)102(78-36-48-90-72-30-12-42-96-84(72)78)66-24-6-23-65(54-66)101(77-35-47-89-71-29-11-41-95-83(71)77)63-21-4-19-61(52-63)99(75-33-45-87-69-27-9-39-93-81(69)75)59-17-2-15-57(50-59)97(55)73-31-43-85-67-25-7-37-91-79(67)73;1-13-55-49-56(14-1)98(74-32-44-92-80-68(74)26-8-38-86-80)58-16-3-18-60(51-58)100(76-34-46-94-82-70(76)28-10-40-88-82)62-20-5-22-64(53-62)102(78-36-48-96-84-72(78)30-12-42-90-84)66-24-6-23-65(54-66)101(77-35-47-95-83-71(77)29-11-41-89-83)63-21-4-19-61(52-63)99(75-33-45-93-81-69(75)27-9-39-87-81)59-17-2-15-57(50-59)97(55)73-31-43-91-79-67(73)25-7-37-85-79/h1-78H;2*1-54H
InChIKeyLHMLDMHFDVBPDS-UHFFFAOYSA-N
MW4258.88 g/mol
LogP61.93
Rot. Bonds30

About 2,8,14,20,26,32-hexakis(1,5-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;2,8,14,20,26,32-hexakis(1,8-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;[4-[8,14,20,26,32-pentakis(4-benzoylphenyl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaen-2-yl]phenyl]-phenylmethanone

2,8,14,20,26,32-hexakis(1,5-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;2,8,14,20,26,32-hexakis(1,8-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;[4-[8,14,20,26,32-pentakis(4-benzoylphenyl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaen-2-yl]phenyl]-phenylmethanone (PubChem CID 159352408) has the molecular formula C282H186N42O6 and a molecular weight of 4258.88 g/mol. Its IUPAC name is 2,8,14,20,26,32-hexakis(1,5-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;2,8,14,20,26,32-hexakis(1,8-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;[4-[8,14,20,26,32-pentakis(4-benzoylphenyl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaen-2-yl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name2,8,14,20,26,32-hexakis(1,5-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;2,8,14,20,26,32-hexakis(1,8-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;[4-[8,14,20,26,32-pentakis(4-benzoylphenyl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaen-2-yl]phenyl]-phenylmethanone
PubChem CID159352408
Molecular FormulaC282H186N42O6
Molecular Weight4258.88 g/mol
Exact Mass4255.55
IUPAC Name2,8,14,20,26,32-hexakis(1,5-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;2,8,14,20,26,32-hexakis(1,8-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;[4-[8,14,20,26,32-pentakis(4-benzoylphenyl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaen-2-yl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(-n2c3cccc(c3)n(-c3ccc(C(=O)c4ccccc4)cc3)c3cccc(c3)n(-c3ccc(C(=O)c4ccccc4)cc3)c3cccc(c3)n(-c3ccc(C(=O)c4ccccc4)cc3)c3cccc(c3)n(-c3ccc(C(=O)c4ccccc4)cc3)c3cccc(c3)n(-c3ccc(C(=O)c4ccccc4)cc3)c3cccc2c3)cc1.c1cnc2c(-n3c4cccc(c4)n(-c4ccnc5cccnc45)c4cccc(c4)n(-c4ccnc5cccnc45)c4cccc(c4)n(-c4ccnc5cccnc45)c4cccc(c4)n(-c4ccnc5cccnc45)c4cccc(c4)n(-c4ccnc5cccnc45)c4cccc3c4)ccnc2c1.c1cnc2nccc(-n3c4cccc(c4)n(-c4ccnc5ncccc45)c4cccc(c4)n(-c4ccnc5ncccc45)c4cccc(c4)n(-c4ccnc5ncccc45)c4cccc(c4)n(-c4ccnc5ncccc45)c4cccc(c4)n(-c4ccnc5ncccc45)c4cccc3c4)c2c1
InChIInChI=1S/C114H78N6O6.2C84H54N18/c121-109(79-25-7-1-8-26-79)85-49-61-91(62-50-85)115-97-37-19-39-99(73-97)116(92-63-51-86(52-64-92)110(122)80-27-9-2-10-28-80)101-41-21-43-103(75-101)118(94-67-55-88(56-68-94)112(124)82-31-13-4-14-32-82)105-45-23-47-107(77-105)120(96-71-59-90(60-72-96)114(126)84-35-17-6-18-36-84)108-48-24-46-106(78-108)119(95-69-57-89(58-70-95)113(125)83-33-15-5-16-34-83)104-44-22-42-102(76-104)117(100-40-20-38-98(115)74-100)93-65-53-87(54-66-93)111(123)81-29-11-3-12-30-81;1-13-55-49-56(14-1)98(74-32-44-86-68-26-8-38-92-80(68)74)58-16-3-18-60(51-58)100(76-34-46-88-70-28-10-40-94-82(70)76)62-20-5-22-64(53-62)102(78-36-48-90-72-30-12-42-96-84(72)78)66-24-6-23-65(54-66)101(77-35-47-89-71-29-11-41-95-83(71)77)63-21-4-19-61(52-63)99(75-33-45-87-69-27-9-39-93-81(69)75)59-17-2-15-57(50-59)97(55)73-31-43-85-67-25-7-37-91-79(67)73;1-13-55-49-56(14-1)98(74-32-44-92-80-68(74)26-8-38-86-80)58-16-3-18-60(51-58)100(76-34-46-94-82-70(76)28-10-40-88-82)62-20-5-22-64(53-62)102(78-36-48-96-84-72(78)30-12-42-90-84)66-24-6-23-65(54-66)101(77-35-47-95-83-71(77)29-11-41-89-83)63-21-4-19-61(52-63)99(75-33-45-93-81-69(75)27-9-39-87-81)59-17-2-15-57(50-59)97(55)73-31-43-91-79-67(73)25-7-37-85-79/h1-78H;2*1-54H
InChIKeyLHMLDMHFDVBPDS-UHFFFAOYSA-N
XLogP61.93
TPSA500.52 Ų
H-Bond Donors
H-Bond Acceptors48
Rotatable Bonds30
Heavy Atoms330
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004258.88
LogP ≤ 561.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1048

Analyze 2,8,14,20,26,32-hexakis(1,5-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;2,8,14,20,26,32-hexakis(1,8-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;[4-[8,14,20,26,32-pentakis(4-benzoylphenyl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaen-2-yl]phenyl]-phenylmethanone with MolForge

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Related Compounds

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[4-[(2,4-Diaminopteridin-6-yl)methylamino]phenyl]-phenylmethanone
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N,N,N',N'-tetrabenzyl-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanediamide
CID 44368303
1-[4-(4-Morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-(4-propanoylphenyl)urea
CID 137637213
1-(4-Acetylphenyl)-3-[4-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]urea
CID 137641601
[4-[(2,4-Diaminopteridin-6-yl)methyl-methylamino]phenyl]-piperidin-1-ylmethanone
CID 168284424
N-(1-adamantyl)-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzamide
CID 393096
1-[4-[[2-[(2,6-Dimethylmorpholin-4-yl)methyl]-7-[3-(trifluoromethyl)pyridin-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]ethanone
CID 22030446
1-[4-[[2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-[3-(trifluoromethyl)pyridin-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]ethanone
CID 58665861
2-(8-Amino-1,5-naphthyridin-4-yl)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,8-naphthyridin-2-yl]ethanone
CID 87887795
Bis[5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-phenylquinazolin-4-yl]methanone
CID 89801816

Frequently Asked Questions

What is the IUPAC name of 2,8,14,20,26,32-hexakis(1,5-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;2,8,14,20,26,32-hexakis(1,8-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;[4-[8,14,20,26,32-pentakis(4-benzoylphenyl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaen-2-yl]phenyl]-phenylmethanone?
The IUPAC name of 2,8,14,20,26,32-hexakis(1,5-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;2,8,14,20,26,32-hexakis(1,8-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;[4-[8,14,20,26,32-pentakis(4-benzoylphenyl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaen-2-yl]phenyl]-phenylmethanone (CID 159352408) is 2,8,14,20,26,32-hexakis(1,5-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;2,8,14,20,26,32-hexakis(1,8-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;[4-[8,14,20,26,32-pentakis(4-benzoylphenyl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaen-2-yl]phenyl]-phenylmethanone.
What is the SMILES notation for 2,8,14,20,26,32-hexakis(1,5-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;2,8,14,20,26,32-hexakis(1,8-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;[4-[8,14,20,26,32-pentakis(4-benzoylphenyl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaen-2-yl]phenyl]-phenylmethanone?
The canonical SMILES for 2,8,14,20,26,32-hexakis(1,5-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;2,8,14,20,26,32-hexakis(1,8-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;[4-[8,14,20,26,32-pentakis(4-benzoylphenyl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaen-2-yl]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(-n2c3cccc(c3)n(-c3ccc(C(=O)c4ccccc4)cc3)c3cccc(c3)n(-c3ccc(C(=O)c4ccccc4)cc3)c3cccc(c3)n(-c3ccc(C(=O)c4ccccc4)cc3)c3cccc(c3)n(-c3ccc(C(=O)c4ccccc4)cc3)c3cccc(c3)n(-c3ccc(C(=O)c4ccccc4)cc3)c3cccc2c3)cc1.c1cnc2c(-n3c4cccc(c4)n(-c4ccnc5cccnc45)c4cccc(c4)n(-c4ccnc5cccnc45)c4cccc(c4)n(-c4ccnc5cccnc45)c4cccc(c4)n(-c4ccnc5cccnc45)c4cccc(c4)n(-c4ccnc5cccnc45)c4cccc3c4)ccnc2c1.c1cnc2nccc(-n3c4cccc(c4)n(-c4ccnc5ncccc45)c4cccc(c4)n(-c4ccnc5ncccc45)c4cccc(c4)n(-c4ccnc5ncccc45)c4cccc(c4)n(-c4ccnc5ncccc45)c4cccc(c4)n(-c4ccnc5ncccc45)c4cccc3c4)c2c1.
What is the InChIKey of 2,8,14,20,26,32-hexakis(1,5-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;2,8,14,20,26,32-hexakis(1,8-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;[4-[8,14,20,26,32-pentakis(4-benzoylphenyl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaen-2-yl]phenyl]-phenylmethanone?
The InChIKey is LHMLDMHFDVBPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H78N6O6.2C84H54N18/c121-109(79-25-7-1-8-26-79)85-49-61-91(62-50-85)115-97-37-19-39-99(73-97)116(92-63-51-86(52-64-92)110(122)80-27-9-2-10-28-80)101-41-21-43-103(75-101)118(94-67-55-88(56-68-94)112(124)82-31-13-4-14-32-82)105-45-23-47-107(77-105)120(96-71-59-90(60-72-96)114(126)84-35-17-6-18-36-84)108-48-24-46-106(78-108)119(95-69-57-89(58-70-95)113(125)83-33-15-5-16-34-83)104-44-22-42-102(76-104)117(100-40-20-38-98(115)74-100)93-65-53-87(54-66-93)111(123)81-29-11-3-12-30-81;1-13-55-49-56(14-1)98(74-32-44-86-68-26-8-38-92-80(68)74)58-16-3-18-60(51-58)100(76-34-46-88-70-28-10-40-94-82(70)76)62-20-5-22-64(53-62)102(78-36-48-90-72-30-12-42-96-84(72)78)66-24-6-23-65(54-66)101(77-35-47-89-71-29-11-41-95-83(71)77)63-21-4-19-61(52-63)99(75-33-45-87-69-27-9-39-93-81(69)75)59-17-2-15-57(50-59)97(55)73-31-43-85-67-25-7-37-91-79(67)73;1-13-55-49-56(14-1)98(74-32-44-92-80-68(74)26-8-38-86-80)58-16-3-18-60(51-58)100(76-34-46-94-82-70(76)28-10-40-88-82)62-20-5-22-64(53-62)102(78-36-48-96-84-72(78)30-12-42-90-84)66-24-6-23-65(54-66)101(77-35-47-95-83-71(77)29-11-41-89-83)63-21-4-19-61(52-63)99(75-33-45-93-81-69(75)27-9-39-87-81)59-17-2-15-57(50-59)97(55)73-31-43-91-79-67(73)25-7-37-85-79/h1-78H;2*1-54H.
What are the key properties of 2,8,14,20,26,32-hexakis(1,5-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;2,8,14,20,26,32-hexakis(1,8-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;[4-[8,14,20,26,32-pentakis(4-benzoylphenyl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaen-2-yl]phenyl]-phenylmethanone?
2,8,14,20,26,32-hexakis(1,5-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;2,8,14,20,26,32-hexakis(1,8-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;[4-[8,14,20,26,32-pentakis(4-benzoylphenyl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaen-2-yl]phenyl]-phenylmethanone has a molecular weight of 4258.88 g/mol, XLogP of 61.93, 30 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,14,20,26,32-hexakis(1,5-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;2,8,14,20,26,32-hexakis(1,8-naphthyridin-4-yl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene;[4-[8,14,20,26,32-pentakis(4-benzoylphenyl)-2,8,14,20,26,32-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaen-2-yl]phenyl]-phenylmethanone is sourced from PubChem (CID 159352408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).