benzene;cobalt;21,22-dihydroporphyrin;methanol

C27H23CoN4O- — CID 158980725

IUPACbenzene;cobalt;21,22-dihydroporphyrin;methanol
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CO.[Co].[c-]1ccccc1
InChIInChI=1S/C20H14N4.C6H5.CH4O.Co/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;1-2-4-6-5-3-1;1-2;/h1-12,21-22H;1-5H;2H,1H3;/q;-1;;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;
InChIKeyAFBLQIWEOUYQHR-PWUAHTGRSA-N
MW478.44 g/mol
LogP5.75
Rot. Bonds

About benzene;cobalt;21,22-dihydroporphyrin;methanol

benzene;cobalt;21,22-dihydroporphyrin;methanol (PubChem CID 158980725) has the molecular formula C27H23CoN4O- and a molecular weight of 478.44 g/mol. Its IUPAC name is benzene;cobalt;21,22-dihydroporphyrin;methanol.

Molecular Properties

Compound Namebenzene;cobalt;21,22-dihydroporphyrin;methanol
PubChem CID158980725
Molecular FormulaC27H23CoN4O-
Molecular Weight478.44 g/mol
Exact Mass478.12
IUPAC Namebenzene;cobalt;21,22-dihydroporphyrin;methanol
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CO.[Co].[c-]1ccccc1
InChIInChI=1S/C20H14N4.C6H5.CH4O.Co/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;1-2-4-6-5-3-1;1-2;/h1-12,21-22H;1-5H;2H,1H3;/q;-1;;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;
InChIKeyAFBLQIWEOUYQHR-PWUAHTGRSA-N
XLogP5.75
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.44
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzene;cobalt;21,22-dihydroporphyrin;methanol?
The IUPAC name of benzene;cobalt;21,22-dihydroporphyrin;methanol (CID 158980725) is benzene;cobalt;21,22-dihydroporphyrin;methanol.
What is the SMILES notation for benzene;cobalt;21,22-dihydroporphyrin;methanol?
The canonical SMILES for benzene;cobalt;21,22-dihydroporphyrin;methanol is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CO.[Co].[c-]1ccccc1.
What is the InChIKey of benzene;cobalt;21,22-dihydroporphyrin;methanol?
The InChIKey is AFBLQIWEOUYQHR-PWUAHTGRSA-N. The full InChI is InChI=1S/C20H14N4.C6H5.CH4O.Co/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;1-2-4-6-5-3-1;1-2;/h1-12,21-22H;1-5H;2H,1H3;/q;-1;;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;.
What are the key properties of benzene;cobalt;21,22-dihydroporphyrin;methanol?
benzene;cobalt;21,22-dihydroporphyrin;methanol has a molecular weight of 478.44 g/mol, XLogP of 5.75, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cobalt;21,22-dihydroporphyrin;methanol is sourced from PubChem (CID 158980725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).