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

C88H80N6O4 — CID 139261966

IUPACmethyl 4-[15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-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)cc4)c4nc(c(-c5ccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C88H80N6O4/c1-85(2,3)57-27-43-75-63(47-57)64-48-58(86(4,5)6)28-44-76(64)93(75)61-31-23-53(24-32-61)81-71-39-37-69(90-71)79(51-15-19-55(20-16-51)83(95)97-13)67-35-36-68(89-67)80(52-17-21-56(22-18-52)84(96)98-14)70-38-40-72(91-70)82(74-42-41-73(81)92-74)54-25-33-62(34-26-54)94-77-45-29-59(87(7,8)9)49-65(77)66-50-60(88(10,11)12)30-46-78(66)94/h15-50,90-91H,1-14H3/b79-67-,79-69-,80-68-,80-70-,81-71-,81-73-,82-72-,82-74-
InChIKeyFEPYKSWGZJVPGT-WHAIHATESA-N
MW1285.65 g/mol
LogP22.28
Rot. Bonds8

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

methyl 4-[15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 139261966) has the molecular formula C88H80N6O4 and a molecular weight of 1285.65 g/mol. Its IUPAC name is methyl 4-[15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
PubChem CID139261966
Molecular FormulaC88H80N6O4
Molecular Weight1285.65 g/mol
Exact Mass1284.62
IUPAC Namemethyl 4-[15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-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)cc4)c4nc(c(-c5ccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C88H80N6O4/c1-85(2,3)57-27-43-75-63(47-57)64-48-58(86(4,5)6)28-44-76(64)93(75)61-31-23-53(24-32-61)81-71-39-37-69(90-71)79(51-15-19-55(20-16-51)83(95)97-13)67-35-36-68(89-67)80(52-17-21-56(22-18-52)84(96)98-14)70-38-40-72(91-70)82(74-42-41-73(81)92-74)54-25-33-62(34-26-54)94-77-45-29-59(87(7,8)9)49-65(77)66-50-60(88(10,11)12)30-46-78(66)94/h15-50,90-91H,1-14H3/b79-67-,79-69-,80-68-,80-70-,81-71-,81-73-,82-72-,82-74-
InChIKeyFEPYKSWGZJVPGT-WHAIHATESA-N
XLogP22.28
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001285.65
LogP ≤ 522.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

5-[4-[10,15,20-Tris[4-(3,5-dicarboxyphenyl)phenyl]-21,24-dihydroporphyrin-5-yl]phenyl]benzene-1,3-dicarboxylic acid
CID 44322946
4-[4-[10,15,20-Tris[4-(4-carboxyphenyl)phenyl]-21,24-dihydroporphyrin-5-yl]phenyl]benzoic acid
CID 44322878
3-[4-[(5Z,10Z,14Z,19Z)-10,15,20-tris[4-(3-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid
CID 49774634
4-[10-(4-Carboxyphenyl)-15,20-bis[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137658592
4-[10,15,20-Tris[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137646923
23-Methyl-5,10,15,20-tetrakis(4-carboxyphenyl)-21H,23H-porphine
CID 5479496
5-Phenyl-10,15,20-tri(4-carboxyphenyl)porphine
CID 135483732
5-(4-Carboxyphenyl)-10,15,20-tris(4-methylphenyl)-21H,23H-porphine
CID 135483734
5-[(Z)-2-methoxy-3-(4-propan-2-ylphenyl)but-1-enoxy]pentyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate
CID 155540494
N-Benzyl-5,10,15,20-tetrakis(4-carboxyphenyl)porphine
CID 16131312
Meso-tetra(4-carboxyphenyl)porphine tetramethyl ester
CID 135414044
5-(4-Methoxycarbonylphenyl)-10,15,20-triphenylporphyrin
CID 135471107

Frequently Asked Questions

What is the IUPAC name of methyl 4-[15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The IUPAC name of methyl 4-[15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate (CID 139261966) is methyl 4-[15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The canonical SMILES for methyl 4-[15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-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)cc4)c4nc(c(-c5ccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of methyl 4-[15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The InChIKey is FEPYKSWGZJVPGT-WHAIHATESA-N. The full InChI is InChI=1S/C88H80N6O4/c1-85(2,3)57-27-43-75-63(47-57)64-48-58(86(4,5)6)28-44-76(64)93(75)61-31-23-53(24-32-61)81-71-39-37-69(90-71)79(51-15-19-55(20-16-51)83(95)97-13)67-35-36-68(89-67)80(52-17-21-56(22-18-52)84(96)98-14)70-38-40-72(91-70)82(74-42-41-73(81)92-74)54-25-33-62(34-26-54)94-77-45-29-59(87(7,8)9)49-65(77)66-50-60(88(10,11)12)30-46-78(66)94/h15-50,90-91H,1-14H3/b79-67-,79-69-,80-68-,80-70-,81-71-,81-73-,82-72-,82-74-.
What are the key properties of methyl 4-[15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
methyl 4-[15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 1285.65 g/mol, XLogP of 22.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 139261966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).