4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate

C48H24N4O8-6 — CID 86572599

IUPAC4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate
SMILESO=C([O-])c1ccc(/C2=C3\C=CC(=N3)C(=c3ccc(=C([O-])[O-])cc3)c3ccc([n-]3)/C(c3ccc(C(=O)[O-])cc3)=C3/C=CC(=N3)/C(c3ccc(C(=O)[O-])cc3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C48H30N4O8/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58/h1-24H,(H6,49,50,51,52,53,54,55,56,57,58,59,60)/p-6/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyRDNYWBHLPWGWIG-LWQDQPMZSA-H
MW784.74 g/mol
LogP0.35
Rot. Bonds6

About 4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate

4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate (PubChem CID 86572599) has the molecular formula C48H24N4O8-6 and a molecular weight of 784.74 g/mol. Its IUPAC name is 4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate.

Molecular Properties

Compound Name4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate
PubChem CID86572599
Molecular FormulaC48H24N4O8-6
Molecular Weight784.74 g/mol
Exact Mass784.16
IUPAC Name4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate
SMILESO=C([O-])c1ccc(/C2=C3\C=CC(=N3)C(=c3ccc(=C([O-])[O-])cc3)c3ccc([n-]3)/C(c3ccc(C(=O)[O-])cc3)=C3/C=CC(=N3)/C(c3ccc(C(=O)[O-])cc3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C48H30N4O8/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58/h1-24H,(H6,49,50,51,52,53,54,55,56,57,58,59,60)/p-6/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyRDNYWBHLPWGWIG-LWQDQPMZSA-H
XLogP0.35
TPSA217.69 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.74
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate?
The IUPAC name of 4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate (CID 86572599) is 4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate.
What is the SMILES notation for 4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate?
The canonical SMILES for 4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate is O=C([O-])c1ccc(/C2=C3\C=CC(=N3)C(=c3ccc(=C([O-])[O-])cc3)c3ccc([n-]3)/C(c3ccc(C(=O)[O-])cc3)=C3/C=CC(=N3)/C(c3ccc(C(=O)[O-])cc3)=C3/C=CC2=N3)cc1.
What is the InChIKey of 4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate?
The InChIKey is RDNYWBHLPWGWIG-LWQDQPMZSA-H. The full InChI is InChI=1S/C48H30N4O8/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58/h1-24H,(H6,49,50,51,52,53,54,55,56,57,58,59,60)/p-6/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-.
What are the key properties of 4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate?
4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate has a molecular weight of 784.74 g/mol, XLogP of 0.35, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate is sourced from PubChem (CID 86572599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).