cobalt(2+);5,10,15-tris(4-methylphenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin-22,24-diide

C57H48CoN4 — CID 11686535

IUPACcobalt(2+);5,10,15-tris(4-methylphenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin-22,24-diide
SMILESC=CCC(CC=C)(CC=C)c1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([n-]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Co+2]
InChIInChI=1S/C57H48N4.Co/c1-7-34-57(35-8-2,36-9-3)44-24-22-43(23-25-44)56-51-32-30-49(60-51)54(41-18-12-38(5)13-19-41)47-28-26-45(58-47)53(40-16-10-37(4)11-17-40)46-27-29-48(59-46)55(50-31-33-52(56)61-50)42-20-14-39(6)15-21-42;/h7-33H,1-3,34-36H2,4-6H3;/q-2;+2/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-;
InChIKeyGHPYEGZAWMDTLM-YUTFXDKVSA-N
MW847.97 g/mol
LogP14.47
Rot. Bonds11

About cobalt(2+);5,10,15-tris(4-methylphenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin-22,24-diide

cobalt(2+);5,10,15-tris(4-methylphenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin-22,24-diide (PubChem CID 11686535) has the molecular formula C57H48CoN4 and a molecular weight of 847.97 g/mol. Its IUPAC name is cobalt(2+);5,10,15-tris(4-methylphenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin-22,24-diide.

Molecular Properties

Compound Namecobalt(2+);5,10,15-tris(4-methylphenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin-22,24-diide
PubChem CID11686535
Molecular FormulaC57H48CoN4
Molecular Weight847.97 g/mol
Exact Mass847.32
IUPAC Namecobalt(2+);5,10,15-tris(4-methylphenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin-22,24-diide
SMILESC=CCC(CC=C)(CC=C)c1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([n-]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Co+2]
InChIInChI=1S/C57H48N4.Co/c1-7-34-57(35-8-2,36-9-3)44-24-22-43(23-25-44)56-51-32-30-49(60-51)54(41-18-12-38(5)13-19-41)47-28-26-45(58-47)53(40-16-10-37(4)11-17-40)46-27-29-48(59-46)55(50-31-33-52(56)61-50)42-20-14-39(6)15-21-42;/h7-33H,1-3,34-36H2,4-6H3;/q-2;+2/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-;
InChIKeyGHPYEGZAWMDTLM-YUTFXDKVSA-N
XLogP14.47
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.97
LogP ≤ 514.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

osmium(2+);5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide
CID 10213009
zinc 5-ethenyl-10,15,20-tris(4-methylphenyl)porphyrin-22,24-diide
CID 11250914
tert-butyl N-[4-[10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]carbamate
CID 135476020
ethanol;rhodium(3+);5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide
CID 71524389
zinc [4-[10,15,20-tris(4-methylphenyl)porphyrin-22,24-diid-5-yl]phenyl]methanol
CID 11274195
5-(4-tert-butylphenyl)-10-(4-ethylphenyl)-20-(4-methylphenyl)-15-phenylporphyrin-22,24-diide;nickel(2+)
CID 23629377
molybdenum(2+);2-phenylethynylbenzene;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide
CID 5249671
copper 4-[10,15,20-tris(4-aminophenyl)porphyrin-22,24-diid-5-yl]aniline
CID 154728535
1,4-bis(4-prop-2-enylhepta-1,6-dien-4-yl)benzene
CID 12066232
copper 5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide
CID 4040225
dizinc;5-[10,20-diphenyl-15-[4-(trifluoromethyl)phenyl]porphyrin-22,24-diid-5-yl]-10,20-diphenyl-15-[4-(trifluoromethyl)phenyl]porphyrin-22,24-diide
CID 22835652
nickel(2+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide
CID 12073187

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);5,10,15-tris(4-methylphenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin-22,24-diide?
The IUPAC name of cobalt(2+);5,10,15-tris(4-methylphenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin-22,24-diide (CID 11686535) is cobalt(2+);5,10,15-tris(4-methylphenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin-22,24-diide.
What is the SMILES notation for cobalt(2+);5,10,15-tris(4-methylphenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin-22,24-diide?
The canonical SMILES for cobalt(2+);5,10,15-tris(4-methylphenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin-22,24-diide is C=CCC(CC=C)(CC=C)c1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([n-]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Co+2].
What is the InChIKey of cobalt(2+);5,10,15-tris(4-methylphenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin-22,24-diide?
The InChIKey is GHPYEGZAWMDTLM-YUTFXDKVSA-N. The full InChI is InChI=1S/C57H48N4.Co/c1-7-34-57(35-8-2,36-9-3)44-24-22-43(23-25-44)56-51-32-30-49(60-51)54(41-18-12-38(5)13-19-41)47-28-26-45(58-47)53(40-16-10-37(4)11-17-40)46-27-29-48(59-46)55(50-31-33-52(56)61-50)42-20-14-39(6)15-21-42;/h7-33H,1-3,34-36H2,4-6H3;/q-2;+2/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-;.
What are the key properties of cobalt(2+);5,10,15-tris(4-methylphenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin-22,24-diide?
cobalt(2+);5,10,15-tris(4-methylphenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin-22,24-diide has a molecular weight of 847.97 g/mol, XLogP of 14.47, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);5,10,15-tris(4-methylphenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin-22,24-diide is sourced from PubChem (CID 11686535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).