chlorobenzene;cobalt;21,22-dihydroporphyrin

C44H30Cl4CoN4-4 — CID 174714890

IUPACchlorobenzene;cobalt;21,22-dihydroporphyrin
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.Clc1cc[c-]cc1.Clc1cc[c-]cc1.Clc1cc[c-]cc1.Clc1cc[c-]cc1.[Co]
InChIInChI=1S/C20H14N4.4C6H4Cl.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;4*7-6-4-2-1-3-5-6;/h1-12,21-22H;4*2-5H;/q;4*-1;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;;;
InChIKeyFHXRQYCKNUFXDJ-UCQNTEORSA-N
MW815.50 g/mol
LogP13.21
Rot. Bonds

About chlorobenzene;cobalt;21,22-dihydroporphyrin

chlorobenzene;cobalt;21,22-dihydroporphyrin (PubChem CID 174714890) has the molecular formula C44H30Cl4CoN4-4 and a molecular weight of 815.50 g/mol. Its IUPAC name is chlorobenzene;cobalt;21,22-dihydroporphyrin.

Molecular Properties

Compound Namechlorobenzene;cobalt;21,22-dihydroporphyrin
PubChem CID174714890
Molecular FormulaC44H30Cl4CoN4-4
Molecular Weight815.50 g/mol
Exact Mass813.06
IUPAC Namechlorobenzene;cobalt;21,22-dihydroporphyrin
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.Clc1cc[c-]cc1.Clc1cc[c-]cc1.Clc1cc[c-]cc1.Clc1cc[c-]cc1.[Co]
InChIInChI=1S/C20H14N4.4C6H4Cl.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;4*7-6-4-2-1-3-5-6;/h1-12,21-22H;4*2-5H;/q;4*-1;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;;;
InChIKeyFHXRQYCKNUFXDJ-UCQNTEORSA-N
XLogP13.21
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.50
LogP ≤ 513.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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21,22-dihydroporphyrin;iron;phenol
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CID 158980725
CID 175757831
CID 175757831
zinc 21,22-dihydroporphyrin
CID 21123910
benzene;21,22-dihydroporphyrin;nickel;hydrate
CID 174957949
azanide;cobalt(2+);21,22-dihydroporphyrin
CID 175060320
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CID 175545548

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;cobalt;21,22-dihydroporphyrin?
The IUPAC name of chlorobenzene;cobalt;21,22-dihydroporphyrin (CID 174714890) is chlorobenzene;cobalt;21,22-dihydroporphyrin.
What is the SMILES notation for chlorobenzene;cobalt;21,22-dihydroporphyrin?
The canonical SMILES for chlorobenzene;cobalt;21,22-dihydroporphyrin is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.Clc1cc[c-]cc1.Clc1cc[c-]cc1.Clc1cc[c-]cc1.Clc1cc[c-]cc1.[Co].
What is the InChIKey of chlorobenzene;cobalt;21,22-dihydroporphyrin?
The InChIKey is FHXRQYCKNUFXDJ-UCQNTEORSA-N. The full InChI is InChI=1S/C20H14N4.4C6H4Cl.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;4*7-6-4-2-1-3-5-6;/h1-12,21-22H;4*2-5H;/q;4*-1;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;;;.
What are the key properties of chlorobenzene;cobalt;21,22-dihydroporphyrin?
chlorobenzene;cobalt;21,22-dihydroporphyrin has a molecular weight of 815.50 g/mol, XLogP of 13.21, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;cobalt;21,22-dihydroporphyrin is sourced from PubChem (CID 174714890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).