cobalt(2+);3-phenyl-23H-porphyrin-2,18,20,21-tetracarboxylic acid

C30H18CoN4O8+2 — CID 175763649

IUPACcobalt(2+);3-phenyl-23H-porphyrin-2,18,20,21-tetracarboxylic acid
SMILESO=C(O)C1=Cc2cc3ccc(cc4nc(cc5c(-c6ccccc6)c(C(=O)O)c(c(C(=O)O)c1n2)n5C(=O)O)C=C4)[nH]3.[Co+2]
InChIInChI=1S/C30H18N4O8.Co/c35-27(36)20-12-19-11-17-7-6-15(31-17)10-16-8-9-18(32-16)13-21-22(14-4-2-1-3-5-14)23(28(37)38)26(34(21)30(41)42)24(29(39)40)25(20)33-19;/h1-13,31H,(H,35,36)(H,37,38)(H,39,40)(H,41,42);/q;+2/b15-10-,16-10-,17-11-,18-13-,19-11-,21-13-,25-24+,26-24+;
InChIKeyJBQDCUXKRQVYLN-LVXYBVHCSA-N
MW621.43 g/mol
LogP5.17
Rot. Bonds4

About cobalt(2+);3-phenyl-23H-porphyrin-2,18,20,21-tetracarboxylic acid

cobalt(2+);3-phenyl-23H-porphyrin-2,18,20,21-tetracarboxylic acid (PubChem CID 175763649) has the molecular formula C30H18CoN4O8+2 and a molecular weight of 621.43 g/mol. Its IUPAC name is cobalt(2+);3-phenyl-23H-porphyrin-2,18,20,21-tetracarboxylic acid.

Molecular Properties

Compound Namecobalt(2+);3-phenyl-23H-porphyrin-2,18,20,21-tetracarboxylic acid
PubChem CID175763649
Molecular FormulaC30H18CoN4O8+2
Molecular Weight621.43 g/mol
Exact Mass621.04
IUPAC Namecobalt(2+);3-phenyl-23H-porphyrin-2,18,20,21-tetracarboxylic acid
SMILESO=C(O)C1=Cc2cc3ccc(cc4nc(cc5c(-c6ccccc6)c(C(=O)O)c(c(C(=O)O)c1n2)n5C(=O)O)C=C4)[nH]3.[Co+2]
InChIInChI=1S/C30H18N4O8.Co/c35-27(36)20-12-19-11-17-7-6-15(31-17)10-16-8-9-18(32-16)13-21-22(14-4-2-1-3-5-14)23(28(37)38)26(34(21)30(41)42)24(29(39)40)25(20)33-19;/h1-13,31H,(H,35,36)(H,37,38)(H,39,40)(H,41,42);/q;+2/b15-10-,16-10-,17-11-,18-13-,19-11-,21-13-,25-24+,26-24+;
InChIKeyJBQDCUXKRQVYLN-LVXYBVHCSA-N
XLogP5.17
TPSA195.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.43
LogP ≤ 55.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cobalt(2+);3-phenyl-23H-porphyrin-2,18,20,21-tetracarboxylic acid?
The IUPAC name of cobalt(2+);3-phenyl-23H-porphyrin-2,18,20,21-tetracarboxylic acid (CID 175763649) is cobalt(2+);3-phenyl-23H-porphyrin-2,18,20,21-tetracarboxylic acid.
What is the SMILES notation for cobalt(2+);3-phenyl-23H-porphyrin-2,18,20,21-tetracarboxylic acid?
The canonical SMILES for cobalt(2+);3-phenyl-23H-porphyrin-2,18,20,21-tetracarboxylic acid is O=C(O)C1=Cc2cc3ccc(cc4nc(cc5c(-c6ccccc6)c(C(=O)O)c(c(C(=O)O)c1n2)n5C(=O)O)C=C4)[nH]3.[Co+2].
What is the InChIKey of cobalt(2+);3-phenyl-23H-porphyrin-2,18,20,21-tetracarboxylic acid?
The InChIKey is JBQDCUXKRQVYLN-LVXYBVHCSA-N. The full InChI is InChI=1S/C30H18N4O8.Co/c35-27(36)20-12-19-11-17-7-6-15(31-17)10-16-8-9-18(32-16)13-21-22(14-4-2-1-3-5-14)23(28(37)38)26(34(21)30(41)42)24(29(39)40)25(20)33-19;/h1-13,31H,(H,35,36)(H,37,38)(H,39,40)(H,41,42);/q;+2/b15-10-,16-10-,17-11-,18-13-,19-11-,21-13-,25-24+,26-24+;.
What are the key properties of cobalt(2+);3-phenyl-23H-porphyrin-2,18,20,21-tetracarboxylic acid?
cobalt(2+);3-phenyl-23H-porphyrin-2,18,20,21-tetracarboxylic acid has a molecular weight of 621.43 g/mol, XLogP of 5.17, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);3-phenyl-23H-porphyrin-2,18,20,21-tetracarboxylic acid is sourced from PubChem (CID 175763649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).