2,3,7,8,12,13,17,18-octaethyl-23-phenyl-21H-porphyrin

C42H50N4 — CID 86027740

IUPAC2,3,7,8,12,13,17,18-octaethyl-23-phenyl-21H-porphyrin
SMILESCCC1=C(CC)c2cc3c(CC)c(CC)c(cc4nc(cc5[nH]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)n3-c1ccccc1
InChIInChI=1S/C42H50N4/c1-9-27-28(10-2)36-23-38-30(12-4)32(14-6)40(45-38)25-42-34(16-8)33(15-7)41(46(42)26-20-18-17-19-21-26)24-39-31(13-5)29(11-3)37(44-39)22-35(27)43-36/h17-25,43H,9-16H2,1-8H3/b35-22-,36-23-,37-22-,38-23-,39-24-,40-25-,41-24-,42-25-
InChIKeyBFTZDKGMWISXEC-QEIQAYOGSA-N
MW610.89 g/mol
LogP11.49
Rot. Bonds9

About 2,3,7,8,12,13,17,18-octaethyl-23-phenyl-21H-porphyrin

2,3,7,8,12,13,17,18-octaethyl-23-phenyl-21H-porphyrin (PubChem CID 86027740) has the molecular formula C42H50N4 and a molecular weight of 610.89 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octaethyl-23-phenyl-21H-porphyrin.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octaethyl-23-phenyl-21H-porphyrin
PubChem CID86027740
Molecular FormulaC42H50N4
Molecular Weight610.89 g/mol
Exact Mass610.40
IUPAC Name2,3,7,8,12,13,17,18-octaethyl-23-phenyl-21H-porphyrin
SMILESCCC1=C(CC)c2cc3c(CC)c(CC)c(cc4nc(cc5[nH]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)n3-c1ccccc1
InChIInChI=1S/C42H50N4/c1-9-27-28(10-2)36-23-38-30(12-4)32(14-6)40(45-38)25-42-34(16-8)33(15-7)41(46(42)26-20-18-17-19-21-26)24-39-31(13-5)29(11-3)37(44-39)22-35(27)43-36/h17-25,43H,9-16H2,1-8H3/b35-22-,36-23-,37-22-,38-23-,39-24-,40-25-,41-24-,42-25-
InChIKeyBFTZDKGMWISXEC-QEIQAYOGSA-N
XLogP11.49
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.89
LogP ≤ 511.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin;platinum
CID 154702828
copper 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin
CID 135742550
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
formaldehyde;2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin;ruthenium
CID 87387789
(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,22,24-tetrahydroporphyrin
CID 15886626
2,3,7,8,12,13,18-heptaethyl-17-heptyl-21,22-dihydroporphyrin
CID 153425392
4,9,14-triethyl-5,10,15-trimethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21,23-tridecaene
CID 102210129
2,3,7,8,12,13,17,18-octaethyl-5-phenanthren-9-yl-21,23-dihydroporphyrin
CID 136824566
3,7-bis(ethenyl)-2,8,12,13,17,18-hexaethyl-21,22-dihydroporphyrin
CID 177401899
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
5,9,10,14-tetraethyl-4,15,28-trimethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16(26),17,19,21,23-tridecaene
CID 54590473
2,3,7,8,12,13,17,18-octaethyl-15-hexyl-10-phenyl-21,22-dihydroporphyrin
CID 10919738

Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-23-phenyl-21H-porphyrin?
The IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-23-phenyl-21H-porphyrin (CID 86027740) is 2,3,7,8,12,13,17,18-octaethyl-23-phenyl-21H-porphyrin.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octaethyl-23-phenyl-21H-porphyrin?
The canonical SMILES for 2,3,7,8,12,13,17,18-octaethyl-23-phenyl-21H-porphyrin is CCC1=C(CC)c2cc3c(CC)c(CC)c(cc4nc(cc5[nH]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)n3-c1ccccc1.
What is the InChIKey of 2,3,7,8,12,13,17,18-octaethyl-23-phenyl-21H-porphyrin?
The InChIKey is BFTZDKGMWISXEC-QEIQAYOGSA-N. The full InChI is InChI=1S/C42H50N4/c1-9-27-28(10-2)36-23-38-30(12-4)32(14-6)40(45-38)25-42-34(16-8)33(15-7)41(46(42)26-20-18-17-19-21-26)24-39-31(13-5)29(11-3)37(44-39)22-35(27)43-36/h17-25,43H,9-16H2,1-8H3/b35-22-,36-23-,37-22-,38-23-,39-24-,40-25-,41-24-,42-25-.
What are the key properties of 2,3,7,8,12,13,17,18-octaethyl-23-phenyl-21H-porphyrin?
2,3,7,8,12,13,17,18-octaethyl-23-phenyl-21H-porphyrin has a molecular weight of 610.89 g/mol, XLogP of 11.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,17,18-octaethyl-23-phenyl-21H-porphyrin is sourced from PubChem (CID 86027740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).