1-N,3-N,5-N-tris[4-[5,15-bis(4-dodecoxy-2,3,5,6-tetrafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzene-1,3,5-tricarboxamide

C192H201F24N15O9 — CID 102035532

IUPAC1-N,3-N,5-N-tris[4-[5,15-bis(4-dodecoxy-2,3,5,6-tetrafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzene-1,3,5-tricarboxamide
SMILESCCCCCCCCCCCCOc1c(F)c(F)c(-c2c3nc(c(-c4ccc(NC(=O)c5cc(C(=O)Nc6ccc(-c7c8nc(c(-c9c(F)c(F)c(OCCCCCCCCCCCC)c(F)c9F)c9ccc([nH]9)c9ccc([nH]9)c(-c9c(F)c(F)c(OCCCCCCCCCCCC)c(F)c9F)c9ccc7[nH]9)C=C8)cc6)cc(C(=O)Nc6ccc(-c7c8nc(c(-c9c(F)c(F)c(OCCCCCCCCCCCC)c(F)c9F)c9ccc([nH]9)c9ccc([nH]9)c(-c9c(F)c(F)c(OCCCCCCCCCCCC)c(F)c9F)c9ccc7[nH]9)C=C8)cc6)c5)cc4)c4ccc([nH]4)c(-c4c(F)c(F)c(OCCCCCCCCCCCC)c(F)c4F)c4ccc([nH]4)c4ccc2[nH]4)C=C3)c(F)c1F
InChIInChI=1S/C192H201F24N15O9/c1-7-13-19-25-31-37-43-49-55-61-103-235-184-172(205)160(193)154(161(194)173(184)206)148-133-85-79-121(220-133)122-80-86-134(221-122)149(155-162(195)174(207)185(175(208)163(155)196)236-104-62-56-50-44-38-32-26-20-14-8-2)140-98-92-128(227-140)145(127-91-97-139(148)226-127)112-67-73-118(74-68-112)217-190(232)115-109-116(191(233)218-119-75-69-113(70-76-119)146-129-93-99-141(228-129)150(156-164(197)176(209)186(177(210)165(156)198)237-105-63-57-51-45-39-33-27-21-15-9-3)135-87-81-123(222-135)124-82-88-136(223-124)151(142-100-94-130(146)229-142)157-166(199)178(211)187(179(212)167(157)200)238-106-64-58-52-46-40-34-28-22-16-10-4)111-117(110-115)192(234)219-120-77-71-114(72-78-120)147-131-95-101-143(230-131)152(158-168(201)180(213)188(181(214)169(158)202)239-107-65-59-53-47-41-35-29-23-17-11-5)137-89-83-125(224-137)126-84-90-138(225-126)153(144-102-96-132(147)231-144)159-170(203)182(215)189(183(216)171(159)204)240-108-66-60-54-48-42-36-30-24-18-12-6/h67-102,109-111,220-226,228,230H,7-66,103-108H2,1-6H3,(H,217,232)(H,218,233)(H,219,234)/b122-121-,124-123-,126-125-,145-127-,145-128-,146-129-,146-130-,147-131-,147-132-,148-133+,148-139+,149-134+,149-140+,150-135+,150-141+,151-136+,151-142+,152-137+,152-143+,153-138+,153-144+
InChIKeyTZRVWEZLDUKMJC-METVZVAOSA-N
MW3318.77 g/mol
LogP58.61
Rot. Bonds87

About 1-N,3-N,5-N-tris[4-[5,15-bis(4-dodecoxy-2,3,5,6-tetrafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzene-1,3,5-tricarboxamide

1-N,3-N,5-N-tris[4-[5,15-bis(4-dodecoxy-2,3,5,6-tetrafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzene-1,3,5-tricarboxamide (PubChem CID 102035532) has the molecular formula C192H201F24N15O9 and a molecular weight of 3318.77 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris[4-[5,15-bis(4-dodecoxy-2,3,5,6-tetrafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris[4-[5,15-bis(4-dodecoxy-2,3,5,6-tetrafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzene-1,3,5-tricarboxamide
PubChem CID102035532
Molecular FormulaC192H201F24N15O9
Molecular Weight3318.77 g/mol
Exact Mass3316.53
IUPAC Name1-N,3-N,5-N-tris[4-[5,15-bis(4-dodecoxy-2,3,5,6-tetrafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzene-1,3,5-tricarboxamide
SMILESCCCCCCCCCCCCOc1c(F)c(F)c(-c2c3nc(c(-c4ccc(NC(=O)c5cc(C(=O)Nc6ccc(-c7c8nc(c(-c9c(F)c(F)c(OCCCCCCCCCCCC)c(F)c9F)c9ccc([nH]9)c9ccc([nH]9)c(-c9c(F)c(F)c(OCCCCCCCCCCCC)c(F)c9F)c9ccc7[nH]9)C=C8)cc6)cc(C(=O)Nc6ccc(-c7c8nc(c(-c9c(F)c(F)c(OCCCCCCCCCCCC)c(F)c9F)c9ccc([nH]9)c9ccc([nH]9)c(-c9c(F)c(F)c(OCCCCCCCCCCCC)c(F)c9F)c9ccc7[nH]9)C=C8)cc6)c5)cc4)c4ccc([nH]4)c(-c4c(F)c(F)c(OCCCCCCCCCCCC)c(F)c4F)c4ccc([nH]4)c4ccc2[nH]4)C=C3)c(F)c1F
InChIInChI=1S/C192H201F24N15O9/c1-7-13-19-25-31-37-43-49-55-61-103-235-184-172(205)160(193)154(161(194)173(184)206)148-133-85-79-121(220-133)122-80-86-134(221-122)149(155-162(195)174(207)185(175(208)163(155)196)236-104-62-56-50-44-38-32-26-20-14-8-2)140-98-92-128(227-140)145(127-91-97-139(148)226-127)112-67-73-118(74-68-112)217-190(232)115-109-116(191(233)218-119-75-69-113(70-76-119)146-129-93-99-141(228-129)150(156-164(197)176(209)186(177(210)165(156)198)237-105-63-57-51-45-39-33-27-21-15-9-3)135-87-81-123(222-135)124-82-88-136(223-124)151(142-100-94-130(146)229-142)157-166(199)178(211)187(179(212)167(157)200)238-106-64-58-52-46-40-34-28-22-16-10-4)111-117(110-115)192(234)219-120-77-71-114(72-78-120)147-131-95-101-143(230-131)152(158-168(201)180(213)188(181(214)169(158)202)239-107-65-59-53-47-41-35-29-23-17-11-5)137-89-83-125(224-137)126-84-90-138(225-126)153(144-102-96-132(147)231-144)159-170(203)182(215)189(183(216)171(159)204)240-108-66-60-54-48-42-36-30-24-18-12-6/h67-102,109-111,220-226,228,230H,7-66,103-108H2,1-6H3,(H,217,232)(H,218,233)(H,219,234)/b122-121-,124-123-,126-125-,145-127-,145-128-,146-129-,146-130-,147-131-,147-132-,148-133+,148-139+,149-134+,149-140+,150-135+,150-141+,151-136+,151-142+,152-137+,152-143+,153-138+,153-144+
InChIKeyTZRVWEZLDUKMJC-METVZVAOSA-N
XLogP58.61
TPSA323.46 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds87
Heavy Atoms240
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003318.77
LogP ≤ 558.61
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-N,3-N,5-N-tris[4-[5,15-bis(4-dodecoxy-2,3,5,6-tetrafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzene-1,3,5-tricarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris[4-[5,15-bis(4-dodecoxy-2,3,5,6-tetrafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris[4-[5,15-bis(4-dodecoxy-2,3,5,6-tetrafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzene-1,3,5-tricarboxamide (CID 102035532) is 1-N,3-N,5-N-tris[4-[5,15-bis(4-dodecoxy-2,3,5,6-tetrafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris[4-[5,15-bis(4-dodecoxy-2,3,5,6-tetrafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris[4-[5,15-bis(4-dodecoxy-2,3,5,6-tetrafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzene-1,3,5-tricarboxamide is CCCCCCCCCCCCOc1c(F)c(F)c(-c2c3nc(c(-c4ccc(NC(=O)c5cc(C(=O)Nc6ccc(-c7c8nc(c(-c9c(F)c(F)c(OCCCCCCCCCCCC)c(F)c9F)c9ccc([nH]9)c9ccc([nH]9)c(-c9c(F)c(F)c(OCCCCCCCCCCCC)c(F)c9F)c9ccc7[nH]9)C=C8)cc6)cc(C(=O)Nc6ccc(-c7c8nc(c(-c9c(F)c(F)c(OCCCCCCCCCCCC)c(F)c9F)c9ccc([nH]9)c9ccc([nH]9)c(-c9c(F)c(F)c(OCCCCCCCCCCCC)c(F)c9F)c9ccc7[nH]9)C=C8)cc6)c5)cc4)c4ccc([nH]4)c(-c4c(F)c(F)c(OCCCCCCCCCCCC)c(F)c4F)c4ccc([nH]4)c4ccc2[nH]4)C=C3)c(F)c1F.
What is the InChIKey of 1-N,3-N,5-N-tris[4-[5,15-bis(4-dodecoxy-2,3,5,6-tetrafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzene-1,3,5-tricarboxamide?
The InChIKey is TZRVWEZLDUKMJC-METVZVAOSA-N. The full InChI is InChI=1S/C192H201F24N15O9/c1-7-13-19-25-31-37-43-49-55-61-103-235-184-172(205)160(193)154(161(194)173(184)206)148-133-85-79-121(220-133)122-80-86-134(221-122)149(155-162(195)174(207)185(175(208)163(155)196)236-104-62-56-50-44-38-32-26-20-14-8-2)140-98-92-128(227-140)145(127-91-97-139(148)226-127)112-67-73-118(74-68-112)217-190(232)115-109-116(191(233)218-119-75-69-113(70-76-119)146-129-93-99-141(228-129)150(156-164(197)176(209)186(177(210)165(156)198)237-105-63-57-51-45-39-33-27-21-15-9-3)135-87-81-123(222-135)124-82-88-136(223-124)151(142-100-94-130(146)229-142)157-166(199)178(211)187(179(212)167(157)200)238-106-64-58-52-46-40-34-28-22-16-10-4)111-117(110-115)192(234)219-120-77-71-114(72-78-120)147-131-95-101-143(230-131)152(158-168(201)180(213)188(181(214)169(158)202)239-107-65-59-53-47-41-35-29-23-17-11-5)137-89-83-125(224-137)126-84-90-138(225-126)153(144-102-96-132(147)231-144)159-170(203)182(215)189(183(216)171(159)204)240-108-66-60-54-48-42-36-30-24-18-12-6/h67-102,109-111,220-226,228,230H,7-66,103-108H2,1-6H3,(H,217,232)(H,218,233)(H,219,234)/b122-121-,124-123-,126-125-,145-127-,145-128-,146-129-,146-130-,147-131-,147-132-,148-133+,148-139+,149-134+,149-140+,150-135+,150-141+,151-136+,151-142+,152-137+,152-143+,153-138+,153-144+.
What are the key properties of 1-N,3-N,5-N-tris[4-[5,15-bis(4-dodecoxy-2,3,5,6-tetrafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzene-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris[4-[5,15-bis(4-dodecoxy-2,3,5,6-tetrafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzene-1,3,5-tricarboxamide has a molecular weight of 3318.77 g/mol, XLogP of 58.61, 87 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris[4-[5,15-bis(4-dodecoxy-2,3,5,6-tetrafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 102035532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).