copper 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin

C36H46CuN4+2 — CID 135742550

IUPACcopper 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin
SMILESCCC1=C(CC)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)c(CC)c3CC.[Cu+2]
InChIInChI=1S/C36H46N4.Cu/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20,37-38H,9-16H2,1-8H3;/q;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;
InChIKeyWFSAAHAELIOZOR-XTPDIVBZSA-N
MW598.34 g/mol
LogP10.02
Rot. Bonds8

About copper 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin

copper 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin (PubChem CID 135742550) has the molecular formula C36H46CuN4+2 and a molecular weight of 598.34 g/mol. Its IUPAC name is copper 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin.

Molecular Properties

Compound Namecopper 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin
PubChem CID135742550
Molecular FormulaC36H46CuN4+2
Molecular Weight598.34 g/mol
Exact Mass597.30
IUPAC Namecopper 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin
SMILESCCC1=C(CC)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)c(CC)c3CC.[Cu+2]
InChIInChI=1S/C36H46N4.Cu/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20,37-38H,9-16H2,1-8H3;/q;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;
InChIKeyWFSAAHAELIOZOR-XTPDIVBZSA-N
XLogP10.02
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.34
LogP ≤ 510.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin;platinum
CID 154702828
formaldehyde;2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin;ruthenium
CID 87387789
2,3,7,8,12,13,18-heptaethyl-17-heptyl-21,22-dihydroporphyrin
CID 153425392
4,5,11,12,16,17,23,24-octaethyl-25,26,27,28-tetrazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,19,21,23-tridecaene
CID 14775595
2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one
CID 173381578
3,7-bis(ethenyl)-2,8,12,13,17,18-hexaethyl-21,22-dihydroporphyrin
CID 177401899
(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,22,24-tetrahydroporphyrin
CID 15886626
2,3,7,8,12,13,17,18-octaethyl-15-methyl-5-[2-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)ethyl]-21,22-dihydroporphyrin
CID 173483215
2,3,7,8,12,13,17,18-octaethyl-5-[6-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)hexa-1,3,5-triynyl]-21,23-dihydroporphyrin
CID 177485733
2,3,7,8,12,13,17,18-octaethyl-10,20-difluoro-21,22-dihydroporphyrin
CID 14134958
10-[(E)-2-bromoethenyl]-2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin
CID 177460063
4,5,10,14,19,20-hexaethyl-9,15-dimethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaene
CID 23404528

Frequently Asked Questions

What is the IUPAC name of copper 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin?
The IUPAC name of copper 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin (CID 135742550) is copper 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin.
What is the SMILES notation for copper 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin?
The canonical SMILES for copper 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin is CCC1=C(CC)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)c(CC)c3CC.[Cu+2].
What is the InChIKey of copper 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin?
The InChIKey is WFSAAHAELIOZOR-XTPDIVBZSA-N. The full InChI is InChI=1S/C36H46N4.Cu/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20,37-38H,9-16H2,1-8H3;/q;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;.
What are the key properties of copper 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin?
copper 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin has a molecular weight of 598.34 g/mol, XLogP of 10.02, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for copper 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin is sourced from PubChem (CID 135742550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).