CID 132917217

C152H120N24O16 — CID 132917217

IUPAC—
SMILESCCc1c2nc(c(CC)c3ccc([nH]3)c3c4nc(c(c5ccc1[nH]5)-c1cc(C(=O)OC)cc(n1)-c1cc(C(=O)OC)cc(n1)-c1c5nc(c(c6ccc([nH]6)c(CC)c6nc(c(CC)c7ccc1[nH]7)C=C6)-c1cc(C(=O)OC)cc(n1)-c1cc(C(=O)OC)cc(n1)-c1c6nc(c(c7ccc([nH]7)c(CC)c7nc(c(CC)c8ccc1[nH]8)C=C7)-c1cc(C(=O)OC)cc(n1)-c1cc(C(=O)OC)cc(n1)-c1c7nc(c(c8ccc([nH]8)c(CC)c8nc(c(CC)c9ccc1[nH]9)C=C8)-c1cc(C(=O)OC)cc(n1)-c1cc(C(=O)OC)cc-3n1)C=C7)C=C6)C=C5)C=C4)C=C2
InChIInChI=1S/C152H120N24O16/c1-17-81-89-25-26-90(153-89)82(18-2)98-34-42-106(158-98)138-114-50-49-113(165-114)137(105-41-33-97(81)157-105)129-65-73(145(177)185-9)57-121(169-129)122-58-74(146(178)186-10)67-131(170-122)139-107-43-35-99(159-107)83(19-3)91-27-28-92(154-91)84(20-4)100-36-44-108(160-100)140(116-52-51-115(139)166-116)133-69-77(149(181)189-13)61-125(173-133)126-62-78(150(182)190-14)71-135(174-126)143-111-47-39-103(163-111)87(23-7)95-31-32-96(156-95)88(24-8)104-40-48-112(164-104)144(120-56-55-119(143)168-120)136-72-80(152(184)192-16)64-128(176-136)127-63-79(151(183)191-15)70-134(175-127)142-110-46-38-102(162-110)86(22-6)94-30-29-93(155-94)85(21-5)101-37-45-109(161-101)141(117-53-54-118(142)167-117)132-68-76(148(180)188-12)60-124(172-132)123-59-75(147(179)187-11)66-130(138)171-123/h25-72,157-164H,17-24H2,1-16H3/b89-81-,90-82+,91-83-,92-84+,93-85-,94-86+,95-87-,96-88+,97-81+,98-82+,99-83+,100-84+,101-85+,102-86+,103-87+,104-88+,137-105-,137-113-,138-106+,138-114-,139-107-,139-115-,140-108+,140-116-,141-109-,141-117-,142-110+,142-118-,143-111-,143-119-,144-112+,144-120-
InChIKeyBOIPHLBGSOIKEA-ANSAYZSTSA-N
MW2538.78 g/mol
LogP29.83
Rot. Bonds16

About CID 132917217

CID 132917217 (PubChem CID 132917217) has the molecular formula C152H120N24O16 and a molecular weight of 2538.78 g/mol.

Molecular Properties

Compound NameCID 132917217
PubChem CID132917217
Molecular FormulaC152H120N24O16
Molecular Weight2538.78 g/mol
Exact Mass2536.93
IUPAC Name—
SMILESCCc1c2nc(c(CC)c3ccc([nH]3)c3c4nc(c(c5ccc1[nH]5)-c1cc(C(=O)OC)cc(n1)-c1cc(C(=O)OC)cc(n1)-c1c5nc(c(c6ccc([nH]6)c(CC)c6nc(c(CC)c7ccc1[nH]7)C=C6)-c1cc(C(=O)OC)cc(n1)-c1cc(C(=O)OC)cc(n1)-c1c6nc(c(c7ccc([nH]7)c(CC)c7nc(c(CC)c8ccc1[nH]8)C=C7)-c1cc(C(=O)OC)cc(n1)-c1cc(C(=O)OC)cc(n1)-c1c7nc(c(c8ccc([nH]8)c(CC)c8nc(c(CC)c9ccc1[nH]9)C=C8)-c1cc(C(=O)OC)cc(n1)-c1cc(C(=O)OC)cc-3n1)C=C7)C=C6)C=C5)C=C4)C=C2
InChIInChI=1S/C152H120N24O16/c1-17-81-89-25-26-90(153-89)82(18-2)98-34-42-106(158-98)138-114-50-49-113(165-114)137(105-41-33-97(81)157-105)129-65-73(145(177)185-9)57-121(169-129)122-58-74(146(178)186-10)67-131(170-122)139-107-43-35-99(159-107)83(19-3)91-27-28-92(154-91)84(20-4)100-36-44-108(160-100)140(116-52-51-115(139)166-116)133-69-77(149(181)189-13)61-125(173-133)126-62-78(150(182)190-14)71-135(174-126)143-111-47-39-103(163-111)87(23-7)95-31-32-96(156-95)88(24-8)104-40-48-112(164-104)144(120-56-55-119(143)168-120)136-72-80(152(184)192-16)64-128(176-136)127-63-79(151(183)191-15)70-134(175-127)142-110-46-38-102(162-110)86(22-6)94-30-29-93(155-94)85(21-5)101-37-45-109(161-101)141(117-53-54-118(142)167-117)132-68-76(148(180)188-12)60-124(172-132)123-59-75(147(179)187-11)66-130(138)171-123/h25-72,157-164H,17-24H2,1-16H3/b89-81-,90-82+,91-83-,92-84+,93-85-,94-86+,95-87-,96-88+,97-81+,98-82+,99-83+,100-84+,101-85+,102-86+,103-87+,104-88+,137-105-,137-113-,138-106+,138-114-,139-107-,139-115-,140-108+,140-116-,141-109-,141-117-,142-110+,142-118-,143-111-,143-119-,144-112+,144-120-
InChIKeyBOIPHLBGSOIKEA-ANSAYZSTSA-N
XLogP29.83
TPSA542.96 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds16
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002538.78
LogP ≤ 529.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
5,10,15,20-tetraethyl-21,22-dihydroporphyrin;vanadium
CID 159214384
methyl 4-[10,20-diethynyl-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 177459677
diethyl 10-(4-methoxycarbonylphenyl)-22,23-dihydro-21H-corrin-5,15-dicarboxylate
CID 137081848
ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136859874
2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 162769066
methyl 4-[[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl]diazenyl]benzoate
CID 135545256
methyl 4-[15-(4-aminophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136726294
methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135988608
methyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135427018
methyl 4-[10,20-bis(4-methoxyphenyl)-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135536094
5,10,15-triethyl-20-thiophen-3-yl-21,22-dihydroporphyrin
CID 177438322

Frequently Asked Questions

What is the IUPAC name of CID 132917217?
The IUPAC name of CID 132917217 (CID 132917217) is not available.
What is the SMILES notation for CID 132917217?
The canonical SMILES for CID 132917217 is CCc1c2nc(c(CC)c3ccc([nH]3)c3c4nc(c(c5ccc1[nH]5)-c1cc(C(=O)OC)cc(n1)-c1cc(C(=O)OC)cc(n1)-c1c5nc(c(c6ccc([nH]6)c(CC)c6nc(c(CC)c7ccc1[nH]7)C=C6)-c1cc(C(=O)OC)cc(n1)-c1cc(C(=O)OC)cc(n1)-c1c6nc(c(c7ccc([nH]7)c(CC)c7nc(c(CC)c8ccc1[nH]8)C=C7)-c1cc(C(=O)OC)cc(n1)-c1cc(C(=O)OC)cc(n1)-c1c7nc(c(c8ccc([nH]8)c(CC)c8nc(c(CC)c9ccc1[nH]9)C=C8)-c1cc(C(=O)OC)cc(n1)-c1cc(C(=O)OC)cc-3n1)C=C7)C=C6)C=C5)C=C4)C=C2.
What is the InChIKey of CID 132917217?
The InChIKey is BOIPHLBGSOIKEA-ANSAYZSTSA-N. The full InChI is InChI=1S/C152H120N24O16/c1-17-81-89-25-26-90(153-89)82(18-2)98-34-42-106(158-98)138-114-50-49-113(165-114)137(105-41-33-97(81)157-105)129-65-73(145(177)185-9)57-121(169-129)122-58-74(146(178)186-10)67-131(170-122)139-107-43-35-99(159-107)83(19-3)91-27-28-92(154-91)84(20-4)100-36-44-108(160-100)140(116-52-51-115(139)166-116)133-69-77(149(181)189-13)61-125(173-133)126-62-78(150(182)190-14)71-135(174-126)143-111-47-39-103(163-111)87(23-7)95-31-32-96(156-95)88(24-8)104-40-48-112(164-104)144(120-56-55-119(143)168-120)136-72-80(152(184)192-16)64-128(176-136)127-63-79(151(183)191-15)70-134(175-127)142-110-46-38-102(162-110)86(22-6)94-30-29-93(155-94)85(21-5)101-37-45-109(161-101)141(117-53-54-118(142)167-117)132-68-76(148(180)188-12)60-124(172-132)123-59-75(147(179)187-11)66-130(138)171-123/h25-72,157-164H,17-24H2,1-16H3/b89-81-,90-82+,91-83-,92-84+,93-85-,94-86+,95-87-,96-88+,97-81+,98-82+,99-83+,100-84+,101-85+,102-86+,103-87+,104-88+,137-105-,137-113-,138-106+,138-114-,139-107-,139-115-,140-108+,140-116-,141-109-,141-117-,142-110+,142-118-,143-111-,143-119-,144-112+,144-120-.
What are the key properties of CID 132917217?
CID 132917217 has a molecular weight of 2538.78 g/mol, XLogP of 29.83, 16 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 132917217 is sourced from PubChem (CID 132917217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).