copper;10,12,13,23-tetrakis(4-hexylphenyl)-21H-porphyrin

C68H78CuN4 — CID 87145220

IUPACcopper;10,12,13,23-tetrakis(4-hexylphenyl)-21H-porphyrin
SMILESCCCCCCc1ccc(-c2c(-c3ccc(CCCCCC)cc3)c3c(-c4ccc(CCCCCC)cc4)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(CCCCCC)cc2)C=C6)[nH]5)C=C4)cc1.[Cu]
InChIInChI=1S/C68H78N4.Cu/c1-5-9-13-17-21-50-25-33-54(34-26-50)65-63-46-43-60(71-63)48-59-40-39-57(69-59)47-58-41-42-61(70-58)49-64-66(55-35-27-51(28-36-55)22-18-14-10-6-2)67(56-37-29-52(30-38-56)23-19-15-11-7-3)68(65)72(64)62-44-31-53(32-45-62)24-20-16-12-8-4;/h25-49,69H,5-24H2,1-4H3;/b57-47-,58-47-,59-48-,60-48-,61-49-,64-49-,65-63-,68-65-;
InChIKeyIQUVMWSMVWAPEX-BMVUDCLPSA-N
MW1014.95 g/mol
LogP19.61
Rot. Bonds24

About copper;10,12,13,23-tetrakis(4-hexylphenyl)-21H-porphyrin

copper;10,12,13,23-tetrakis(4-hexylphenyl)-21H-porphyrin (PubChem CID 87145220) has the molecular formula C68H78CuN4 and a molecular weight of 1014.95 g/mol. Its IUPAC name is copper;10,12,13,23-tetrakis(4-hexylphenyl)-21H-porphyrin.

Molecular Properties

Compound Namecopper;10,12,13,23-tetrakis(4-hexylphenyl)-21H-porphyrin
PubChem CID87145220
Molecular FormulaC68H78CuN4
Molecular Weight1014.95 g/mol
Exact Mass1013.55
IUPAC Namecopper;10,12,13,23-tetrakis(4-hexylphenyl)-21H-porphyrin
SMILESCCCCCCc1ccc(-c2c(-c3ccc(CCCCCC)cc3)c3c(-c4ccc(CCCCCC)cc4)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(CCCCCC)cc2)C=C6)[nH]5)C=C4)cc1.[Cu]
InChIInChI=1S/C68H78N4.Cu/c1-5-9-13-17-21-50-25-33-54(34-26-50)65-63-46-43-60(71-63)48-59-40-39-57(69-59)47-58-41-42-61(70-58)49-64-66(55-35-27-51(28-36-55)22-18-14-10-6-2)67(56-37-29-52(30-38-56)23-19-15-11-7-3)68(65)72(64)62-44-31-53(32-45-62)24-20-16-12-8-4;/h25-49,69H,5-24H2,1-4H3;/b57-47-,58-47-,59-48-,60-48-,61-49-,64-49-,65-63-,68-65-;
InChIKeyIQUVMWSMVWAPEX-BMVUDCLPSA-N
XLogP19.61
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.95
LogP ≤ 519.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

aluminum;10,12,13,23-tetrakis(4-bromophenyl)-21H-porphyrin;trichloride
CID 174745904
indigane;10,12,13,23-tetraphenyl-21H-porphyrin
CID 173339315
iron;bis(10,12,13,23-tetraphenyl-21H-porphyrin)
CID 87932024
iron;10,12,13,23-tetrakis(4-ethynylphenyl)-21H-porphyrin
CID 87275262
azane;cadmium;10,12,13,23-tetraphenyl-21H-porphyrin
CID 173438210
rhodium(3+);10,12,13,23-tetraphenyl-21H-porphyrin;trichloride
CID 174850329
methyl 4-[2,3,21-tris(4-methoxycarbonylphenyl)-23H-porphyrin-5-yl]benzoate
CID 174837960
alumane;3-prop-2-enoxyprop-1-ene;10,12,13,23-tetraphenyl-21H-porphyrin
CID 174724155
manganese;phenylboronic acid;10,12,13,23-tetraphenyl-21H-porphyrin
CID 174662731
quinoline;10,12,13,23-tetrakis(4-chlorophenyl)-21H-porphyrin
CID 175380370
2-methoxy-5-[2,3,21-tris(4-methoxy-3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid
CID 87989815
10,12,13,23-tetrahexyl-21H-porphyrin
CID 66685161

Frequently Asked Questions

What is the IUPAC name of copper;10,12,13,23-tetrakis(4-hexylphenyl)-21H-porphyrin?
The IUPAC name of copper;10,12,13,23-tetrakis(4-hexylphenyl)-21H-porphyrin (CID 87145220) is copper;10,12,13,23-tetrakis(4-hexylphenyl)-21H-porphyrin.
What is the SMILES notation for copper;10,12,13,23-tetrakis(4-hexylphenyl)-21H-porphyrin?
The canonical SMILES for copper;10,12,13,23-tetrakis(4-hexylphenyl)-21H-porphyrin is CCCCCCc1ccc(-c2c(-c3ccc(CCCCCC)cc3)c3c(-c4ccc(CCCCCC)cc4)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(CCCCCC)cc2)C=C6)[nH]5)C=C4)cc1.[Cu].
What is the InChIKey of copper;10,12,13,23-tetrakis(4-hexylphenyl)-21H-porphyrin?
The InChIKey is IQUVMWSMVWAPEX-BMVUDCLPSA-N. The full InChI is InChI=1S/C68H78N4.Cu/c1-5-9-13-17-21-50-25-33-54(34-26-50)65-63-46-43-60(71-63)48-59-40-39-57(69-59)47-58-41-42-61(70-58)49-64-66(55-35-27-51(28-36-55)22-18-14-10-6-2)67(56-37-29-52(30-38-56)23-19-15-11-7-3)68(65)72(64)62-44-31-53(32-45-62)24-20-16-12-8-4;/h25-49,69H,5-24H2,1-4H3;/b57-47-,58-47-,59-48-,60-48-,61-49-,64-49-,65-63-,68-65-;.
What are the key properties of copper;10,12,13,23-tetrakis(4-hexylphenyl)-21H-porphyrin?
copper;10,12,13,23-tetrakis(4-hexylphenyl)-21H-porphyrin has a molecular weight of 1014.95 g/mol, XLogP of 19.61, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for copper;10,12,13,23-tetrakis(4-hexylphenyl)-21H-porphyrin is sourced from PubChem (CID 87145220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).