5-benzo[a]anthracen-1-yl-21,23-dihydroporphyrin;cobalt

C38H24CoN4 — CID 159060149

IUPAC5-benzo[a]anthracen-1-yl-21,23-dihydroporphyrin;cobalt
SMILESC1=Cc2cc3ccc([nH]3)c(-c3cccc4ccc5cc6ccccc6cc5c34)c3nc(cc4ccc(cc1n2)[nH]4)C=C3.[Co]
InChIInChI=1S/C38H24N4.Co/c1-2-5-25-19-34-26(18-24(25)4-1)9-8-23-6-3-7-33(37(23)34)38-35-16-14-31(41-35)21-29-12-10-27(39-29)20-28-11-13-30(40-28)22-32-15-17-36(38)42-32;/h1-22,39,42H;/b27-20-,28-20-,29-21-,30-22-,31-21-,32-22-,38-35-,38-36-;
InChIKeyJYJATIJNVFATSB-UKBQKMGNSA-N
MW595.57 g/mol
LogP9.78
Rot. Bonds1

About 5-benzo[a]anthracen-1-yl-21,23-dihydroporphyrin;cobalt

5-benzo[a]anthracen-1-yl-21,23-dihydroporphyrin;cobalt (PubChem CID 159060149) has the molecular formula C38H24CoN4 and a molecular weight of 595.57 g/mol. Its IUPAC name is 5-benzo[a]anthracen-1-yl-21,23-dihydroporphyrin;cobalt.

Molecular Properties

Compound Name5-benzo[a]anthracen-1-yl-21,23-dihydroporphyrin;cobalt
PubChem CID159060149
Molecular FormulaC38H24CoN4
Molecular Weight595.57 g/mol
Exact Mass595.13
IUPAC Name5-benzo[a]anthracen-1-yl-21,23-dihydroporphyrin;cobalt
SMILESC1=Cc2cc3ccc([nH]3)c(-c3cccc4ccc5cc6ccccc6cc5c34)c3nc(cc4ccc(cc1n2)[nH]4)C=C3.[Co]
InChIInChI=1S/C38H24N4.Co/c1-2-5-25-19-34-26(18-24(25)4-1)9-8-23-6-3-7-33(37(23)34)38-35-16-14-31(41-35)21-29-12-10-27(39-29)20-28-11-13-30(40-28)22-32-15-17-36(38)42-32;/h1-22,39,42H;/b27-20-,28-20-,29-21-,30-22-,31-21-,32-22-,38-35-,38-36-;
InChIKeyJYJATIJNVFATSB-UKBQKMGNSA-N
XLogP9.78
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.57
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-[8-(21,23-dihydroporphyrin-5-yl)biphenylen-1-yl]-21,23-dihydroporphyrin
CID 137270214
5-(2,7-dibromoanthracen-9-yl)-21,23-dihydroporphyrin
CID 176507460
5,10,15-trinaphthalen-2-yl-21,23-dihydroporphyrin
CID 136749947
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
5-(2,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 174499207
2-[10-(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 175941388
2-(10-phenyl-21,23-dihydroporphyrin-5-yl)aniline
CID 141332732
5,15-bis(3-methoxyphenyl)-21,22-dihydroporphyrin
CID 11642161
2-[10-(2-aminophenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]aniline
CID 141332730
5,15-bis(2,6-dimethylphenyl)-21,22-dihydroporphyrin
CID 163359228
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
cobalt;5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin
CID 174954951

Frequently Asked Questions

What is the IUPAC name of 5-benzo[a]anthracen-1-yl-21,23-dihydroporphyrin;cobalt?
The IUPAC name of 5-benzo[a]anthracen-1-yl-21,23-dihydroporphyrin;cobalt (CID 159060149) is 5-benzo[a]anthracen-1-yl-21,23-dihydroporphyrin;cobalt.
What is the SMILES notation for 5-benzo[a]anthracen-1-yl-21,23-dihydroporphyrin;cobalt?
The canonical SMILES for 5-benzo[a]anthracen-1-yl-21,23-dihydroporphyrin;cobalt is C1=Cc2cc3ccc([nH]3)c(-c3cccc4ccc5cc6ccccc6cc5c34)c3nc(cc4ccc(cc1n2)[nH]4)C=C3.[Co].
What is the InChIKey of 5-benzo[a]anthracen-1-yl-21,23-dihydroporphyrin;cobalt?
The InChIKey is JYJATIJNVFATSB-UKBQKMGNSA-N. The full InChI is InChI=1S/C38H24N4.Co/c1-2-5-25-19-34-26(18-24(25)4-1)9-8-23-6-3-7-33(37(23)34)38-35-16-14-31(41-35)21-29-12-10-27(39-29)20-28-11-13-30(40-28)22-32-15-17-36(38)42-32;/h1-22,39,42H;/b27-20-,28-20-,29-21-,30-22-,31-21-,32-22-,38-35-,38-36-;.
What are the key properties of 5-benzo[a]anthracen-1-yl-21,23-dihydroporphyrin;cobalt?
5-benzo[a]anthracen-1-yl-21,23-dihydroporphyrin;cobalt has a molecular weight of 595.57 g/mol, XLogP of 9.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzo[a]anthracen-1-yl-21,23-dihydroporphyrin;cobalt is sourced from PubChem (CID 159060149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).