2,3,7,8,12,13,17,18-octaethyl-10-hexyl-15,20-diphenyl-21,22-dihydroporphyrin

C54H66N4 — CID 10557419

IUPAC2,3,7,8,12,13,17,18-octaethyl-10-hexyl-15,20-diphenyl-21,22-dihydroporphyrin
SMILESCCCCCCc1c2nc(c(-c3ccccc3)c3nc(c(-c4ccccc4)c4[nH]c(cc5[nH]c1c(CC)c5CC)c(CC)c4CC)C(CC)=C3CC)C(CC)=C2CC
InChIInChI=1S/C54H66N4/c1-10-19-20-27-32-44-49-38(13-4)36(11-2)45(55-49)33-46-37(12-3)39(14-5)51(56-46)47(34-28-23-21-24-29-34)53-42(17-8)43(18-9)54(58-53)48(35-30-25-22-26-31-35)52-41(16-7)40(15-6)50(44)57-52/h21-26,28-31,33,55-56H,10-20,27,32H2,1-9H3/b45-33-,46-33-,49-44-,50-44-,51-47-,52-48-,53-47-,54-48-
InChIKeyOXDAXIGEBYSNER-GMVJQLCSSA-N
MW771.15 g/mol
LogP15.48
Rot. Bonds15

About 2,3,7,8,12,13,17,18-octaethyl-10-hexyl-15,20-diphenyl-21,22-dihydroporphyrin

2,3,7,8,12,13,17,18-octaethyl-10-hexyl-15,20-diphenyl-21,22-dihydroporphyrin (PubChem CID 10557419) has the molecular formula C54H66N4 and a molecular weight of 771.15 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octaethyl-10-hexyl-15,20-diphenyl-21,22-dihydroporphyrin.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octaethyl-10-hexyl-15,20-diphenyl-21,22-dihydroporphyrin
PubChem CID10557419
Molecular FormulaC54H66N4
Molecular Weight771.15 g/mol
Exact Mass770.53
IUPAC Name2,3,7,8,12,13,17,18-octaethyl-10-hexyl-15,20-diphenyl-21,22-dihydroporphyrin
SMILESCCCCCCc1c2nc(c(-c3ccccc3)c3nc(c(-c4ccccc4)c4[nH]c(cc5[nH]c1c(CC)c5CC)c(CC)c4CC)C(CC)=C3CC)C(CC)=C2CC
InChIInChI=1S/C54H66N4/c1-10-19-20-27-32-44-49-38(13-4)36(11-2)45(55-49)33-46-37(12-3)39(14-5)51(56-46)47(34-28-23-21-24-29-34)53-42(17-8)43(18-9)54(58-53)48(35-30-25-22-26-31-35)52-41(16-7)40(15-6)50(44)57-52/h21-26,28-31,33,55-56H,10-20,27,32H2,1-9H3/b45-33-,46-33-,49-44-,50-44-,51-47-,52-48-,53-47-,54-48-
InChIKeyOXDAXIGEBYSNER-GMVJQLCSSA-N
XLogP15.48
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.15
LogP ≤ 515.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,7,8,12,13,17,18-octaethyl-15-hexyl-10-phenyl-21,22-dihydroporphyrin
CID 10919738
15-butyl-2,3,7,8,12,13,17,18-octaethyl-5,10,20-triphenyl-21,22-dihydroporphyrin
CID 10795735
2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin
CID 10650716
5-[4-(3,7-diethyl-13,17-dihexyl-2,8,12,18-tetramethyl-21,23-dihydroporphyrin-5-yl)phenyl]-3,7-diethyl-13,17-dihexyl-2,8,12,18-tetramethyl-21,23-dihydroporphyrin
CID 136717757
9,10,14,15,24,25,29,30-octaethyl-2,7,12,17,22,27,33,36-octakis-phenyl-4,5,19,20,31,32,34,35-octazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,6(36),7,9,11(35),12,14,16,18,21(33),22,24,26(32),27,29-hexadecaene
CID 134944051
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
3-(2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-phenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 136756470
2,3,7,8,12,13,17,18-octaethyl-5-phenanthren-9-yl-21,23-dihydroporphyrin
CID 136824566
magnesium 2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin
CID 21120224
cobalt;2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin
CID 66663027
2-(3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-15-phenyl-23,24-dihydroporphyrin-5-yl)ethyl acetate
CID 10770426
2,3,7,8,12,13,18-heptaethyl-17-heptyl-21,22-dihydroporphyrin
CID 153425392

Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-10-hexyl-15,20-diphenyl-21,22-dihydroporphyrin?
The IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-10-hexyl-15,20-diphenyl-21,22-dihydroporphyrin (CID 10557419) is 2,3,7,8,12,13,17,18-octaethyl-10-hexyl-15,20-diphenyl-21,22-dihydroporphyrin.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octaethyl-10-hexyl-15,20-diphenyl-21,22-dihydroporphyrin?
The canonical SMILES for 2,3,7,8,12,13,17,18-octaethyl-10-hexyl-15,20-diphenyl-21,22-dihydroporphyrin is CCCCCCc1c2nc(c(-c3ccccc3)c3nc(c(-c4ccccc4)c4[nH]c(cc5[nH]c1c(CC)c5CC)c(CC)c4CC)C(CC)=C3CC)C(CC)=C2CC.
What is the InChIKey of 2,3,7,8,12,13,17,18-octaethyl-10-hexyl-15,20-diphenyl-21,22-dihydroporphyrin?
The InChIKey is OXDAXIGEBYSNER-GMVJQLCSSA-N. The full InChI is InChI=1S/C54H66N4/c1-10-19-20-27-32-44-49-38(13-4)36(11-2)45(55-49)33-46-37(12-3)39(14-5)51(56-46)47(34-28-23-21-24-29-34)53-42(17-8)43(18-9)54(58-53)48(35-30-25-22-26-31-35)52-41(16-7)40(15-6)50(44)57-52/h21-26,28-31,33,55-56H,10-20,27,32H2,1-9H3/b45-33-,46-33-,49-44-,50-44-,51-47-,52-48-,53-47-,54-48-.
What are the key properties of 2,3,7,8,12,13,17,18-octaethyl-10-hexyl-15,20-diphenyl-21,22-dihydroporphyrin?
2,3,7,8,12,13,17,18-octaethyl-10-hexyl-15,20-diphenyl-21,22-dihydroporphyrin has a molecular weight of 771.15 g/mol, XLogP of 15.48, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,17,18-octaethyl-10-hexyl-15,20-diphenyl-21,22-dihydroporphyrin is sourced from PubChem (CID 10557419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).