15-butyl-2,3,7,8,12,13,17,18-octaethyl-5,10,20-triphenyl-21,22-dihydroporphyrin

C58H66N4 — CID 10795735

IUPAC15-butyl-2,3,7,8,12,13,17,18-octaethyl-5,10,20-triphenyl-21,22-dihydroporphyrin
SMILESCCCCc1c2nc(c(-c3ccccc3)c3[nH]c(c(CC)c3CC)c(-c3ccccc3)c3[nH]c(c(CC)c3CC)c(-c3ccccc3)c3nc1C(CC)=C3CC)C(CC)=C2CC
InChIInChI=1S/C58H66N4/c1-10-19-35-47-51-39(11-2)41(13-4)53(59-51)48(36-29-23-20-24-30-36)55-43(15-6)45(17-8)57(61-55)50(38-33-27-22-28-34-38)58-46(18-9)44(16-7)56(62-58)49(37-31-25-21-26-32-37)54-42(14-5)40(12-3)52(47)60-54/h20-34,61-62H,10-19,35H2,1-9H3/b51-47-,52-47-,53-48-,54-49-,55-48-,56-49-,57-50-,58-50-
InChIKeyIIOQVPZCGREZSF-QMVLINLISA-N
MW819.19 g/mol
LogP16.37
Rot. Bonds14

About 15-butyl-2,3,7,8,12,13,17,18-octaethyl-5,10,20-triphenyl-21,22-dihydroporphyrin

15-butyl-2,3,7,8,12,13,17,18-octaethyl-5,10,20-triphenyl-21,22-dihydroporphyrin (PubChem CID 10795735) has the molecular formula C58H66N4 and a molecular weight of 819.19 g/mol. Its IUPAC name is 15-butyl-2,3,7,8,12,13,17,18-octaethyl-5,10,20-triphenyl-21,22-dihydroporphyrin.

Molecular Properties

Compound Name15-butyl-2,3,7,8,12,13,17,18-octaethyl-5,10,20-triphenyl-21,22-dihydroporphyrin
PubChem CID10795735
Molecular FormulaC58H66N4
Molecular Weight819.19 g/mol
Exact Mass818.53
IUPAC Name15-butyl-2,3,7,8,12,13,17,18-octaethyl-5,10,20-triphenyl-21,22-dihydroporphyrin
SMILESCCCCc1c2nc(c(-c3ccccc3)c3[nH]c(c(CC)c3CC)c(-c3ccccc3)c3[nH]c(c(CC)c3CC)c(-c3ccccc3)c3nc1C(CC)=C3CC)C(CC)=C2CC
InChIInChI=1S/C58H66N4/c1-10-19-35-47-51-39(11-2)41(13-4)53(59-51)48(36-29-23-20-24-30-36)55-43(15-6)45(17-8)57(61-55)50(38-33-27-22-28-34-38)58-46(18-9)44(16-7)56(62-58)49(37-31-25-21-26-32-37)54-42(14-5)40(12-3)52(47)60-54/h20-34,61-62H,10-19,35H2,1-9H3/b51-47-,52-47-,53-48-,54-49-,55-48-,56-49-,57-50-,58-50-
InChIKeyIIOQVPZCGREZSF-QMVLINLISA-N
XLogP16.37
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.19
LogP ≤ 516.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 15-butyl-2,3,7,8,12,13,17,18-octaethyl-5,10,20-triphenyl-21,22-dihydroporphyrin with MolForge

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Related Compounds

2,3,7,8,12,13,17,18-octaethyl-15-hexyl-10-phenyl-21,22-dihydroporphyrin
CID 10919738
2,3,7,8,12,13,17,18-octaethyl-10-hexyl-15,20-diphenyl-21,22-dihydroporphyrin
CID 10557419
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
15-butyl-2,3,7,8,12,13,17,18-octaethyl-10,20-diphenylporphyrin-22,24-diide-5-carbonitrile;nickel(2+)
CID 10748034
5,10,15,20-tetrakis(2,6-dichlorophenyl)-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin
CID 136792019
4-[2-[4-[10,15,20-tris[4-[2-(4-carboxyphenyl)ethynyl]phenyl]-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzoic acid
CID 122223258
2-(3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-15-phenyl-23,24-dihydroporphyrin-5-yl)ethyl acetate
CID 10770426
2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin
CID 10650716
7,8,17,18-tetramethyl-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin
CID 102514058
2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 5245967
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
7,8,17,18-tetraethyl-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin
CID 136732213

Frequently Asked Questions

What is the IUPAC name of 15-butyl-2,3,7,8,12,13,17,18-octaethyl-5,10,20-triphenyl-21,22-dihydroporphyrin?
The IUPAC name of 15-butyl-2,3,7,8,12,13,17,18-octaethyl-5,10,20-triphenyl-21,22-dihydroporphyrin (CID 10795735) is 15-butyl-2,3,7,8,12,13,17,18-octaethyl-5,10,20-triphenyl-21,22-dihydroporphyrin.
What is the SMILES notation for 15-butyl-2,3,7,8,12,13,17,18-octaethyl-5,10,20-triphenyl-21,22-dihydroporphyrin?
The canonical SMILES for 15-butyl-2,3,7,8,12,13,17,18-octaethyl-5,10,20-triphenyl-21,22-dihydroporphyrin is CCCCc1c2nc(c(-c3ccccc3)c3[nH]c(c(CC)c3CC)c(-c3ccccc3)c3[nH]c(c(CC)c3CC)c(-c3ccccc3)c3nc1C(CC)=C3CC)C(CC)=C2CC.
What is the InChIKey of 15-butyl-2,3,7,8,12,13,17,18-octaethyl-5,10,20-triphenyl-21,22-dihydroporphyrin?
The InChIKey is IIOQVPZCGREZSF-QMVLINLISA-N. The full InChI is InChI=1S/C58H66N4/c1-10-19-35-47-51-39(11-2)41(13-4)53(59-51)48(36-29-23-20-24-30-36)55-43(15-6)45(17-8)57(61-55)50(38-33-27-22-28-34-38)58-46(18-9)44(16-7)56(62-58)49(37-31-25-21-26-32-37)54-42(14-5)40(12-3)52(47)60-54/h20-34,61-62H,10-19,35H2,1-9H3/b51-47-,52-47-,53-48-,54-49-,55-48-,56-49-,57-50-,58-50-.
What are the key properties of 15-butyl-2,3,7,8,12,13,17,18-octaethyl-5,10,20-triphenyl-21,22-dihydroporphyrin?
15-butyl-2,3,7,8,12,13,17,18-octaethyl-5,10,20-triphenyl-21,22-dihydroporphyrin has a molecular weight of 819.19 g/mol, XLogP of 16.37, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-butyl-2,3,7,8,12,13,17,18-octaethyl-5,10,20-triphenyl-21,22-dihydroporphyrin is sourced from PubChem (CID 10795735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).