methyl 4-[15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate

C84H76N6O4S2 — CID 139261964

IUPACmethyl 4-[15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OC)cc4)c4ccc([nH]4)c(-c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)s4)c4nc(c(-c5ccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)s5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C84H76N6O4S2/c1-81(2,3)51-23-35-67-55(43-51)56-44-52(82(4,5)6)24-36-68(56)89(67)73-41-39-71(95-73)77-63-31-29-61(86-63)75(47-15-19-49(20-16-47)79(91)93-13)59-27-28-60(85-59)76(48-17-21-50(22-18-48)80(92)94-14)62-30-32-64(87-62)78(66-34-33-65(77)88-66)72-40-42-74(96-72)90-69-37-25-53(83(7,8)9)45-57(69)58-46-54(84(10,11)12)26-38-70(58)90/h15-46,86-87H,1-14H3/b75-59-,75-61-,76-60-,76-62-,77-63+,77-65+,78-64+,78-66+
InChIKeyWHPDOMOMEIMFGD-NEISGSRKSA-N
MW1297.70 g/mol
LogP22.40
Rot. Bonds8

About methyl 4-[15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate

methyl 4-[15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 139261964) has the molecular formula C84H76N6O4S2 and a molecular weight of 1297.70 g/mol. Its IUPAC name is methyl 4-[15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
PubChem CID139261964
Molecular FormulaC84H76N6O4S2
Molecular Weight1297.70 g/mol
Exact Mass1296.54
IUPAC Namemethyl 4-[15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OC)cc4)c4ccc([nH]4)c(-c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)s4)c4nc(c(-c5ccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)s5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C84H76N6O4S2/c1-81(2,3)51-23-35-67-55(43-51)56-44-52(82(4,5)6)24-36-68(56)89(67)73-41-39-71(95-73)77-63-31-29-61(86-63)75(47-15-19-49(20-16-47)79(91)93-13)59-27-28-60(85-59)76(48-17-21-50(22-18-48)80(92)94-14)62-30-32-64(87-62)78(66-34-33-65(77)88-66)72-40-42-74(96-72)90-69-37-25-53(83(7,8)9)45-57(69)58-46-54(84(10,11)12)26-38-70(58)90/h15-46,86-87H,1-14H3/b75-59-,75-61-,76-60-,76-62-,77-63+,77-65+,78-64+,78-66+
InChIKeyWHPDOMOMEIMFGD-NEISGSRKSA-N
XLogP22.40
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001297.70
LogP ≤ 522.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate with MolForge

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Related Compounds

ZINC 4-[10-(4-carboxyphenyl)-15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]porphyrin-21,23-diid-5-yl]benzoic acid
CID 139213553
methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 139261960
Methyl 4-[15,20-bis(5-hexylthiophen-2-yl)-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 139261962
ZINC methyl 4-[10,15-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
CID 139261963
Methyl 4-[15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 139261966
Decyl 4-[10,15,20-tri(thiophen-3-yl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 140207081
Methyl 4-[10,15,20-tris[4-(5-hexylthiophen-2-yl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 140232723
Methyl 4-[10,15,20-tris[5-(4-hexylphenyl)thiophen-2-yl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 140232724
4-[10,15,20-Tris[4-(5-hexylthiophen-2-yl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 140232726
Methyl 4-[10,15,20-tris(5-hexylthiophen-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 140232727
Methyl 5-[10,15,20-tris(5-hexylthiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-carboxylate
CID 140270519
Methyl 4-[10,15,20-tris[5-[5-(4-hexylphenyl)thiophen-2-yl]thiophen-2-yl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 140270521

Frequently Asked Questions

What is the IUPAC name of methyl 4-[15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The IUPAC name of methyl 4-[15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate (CID 139261964) is methyl 4-[15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The canonical SMILES for methyl 4-[15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate is COC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OC)cc4)c4ccc([nH]4)c(-c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)s4)c4nc(c(-c5ccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)s5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of methyl 4-[15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The InChIKey is WHPDOMOMEIMFGD-NEISGSRKSA-N. The full InChI is InChI=1S/C84H76N6O4S2/c1-81(2,3)51-23-35-67-55(43-51)56-44-52(82(4,5)6)24-36-68(56)89(67)73-41-39-71(95-73)77-63-31-29-61(86-63)75(47-15-19-49(20-16-47)79(91)93-13)59-27-28-60(85-59)76(48-17-21-50(22-18-48)80(92)94-14)62-30-32-64(87-62)78(66-34-33-65(77)88-66)72-40-42-74(96-72)90-69-37-25-53(83(7,8)9)45-57(69)58-46-54(84(10,11)12)26-38-70(58)90/h15-46,86-87H,1-14H3/b75-59-,75-61-,76-60-,76-62-,77-63+,77-65+,78-64+,78-66+.
What are the key properties of methyl 4-[15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
methyl 4-[15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 1297.70 g/mol, XLogP of 22.40, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 139261964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).