2,3,7,8,12,13,17,18-octaethyl-15-(2-nitrophenyl)-21,22-dihydroporphyrin

C42H49N5O2 — CID 100962403

IUPAC2,3,7,8,12,13,17,18-octaethyl-15-(2-nitrophenyl)-21,22-dihydroporphyrin
SMILESCCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2-c2ccccc2[N+](=O)[O-])C(CC)=C4CC)c(CC)c3CC)c(CC)c1CC
InChIInChI=1S/C42H49N5O2/c1-9-24-26(11-3)35-22-37-28(13-5)30(15-7)41(45-37)40(32-19-17-18-20-39(32)47(48)49)42-31(16-8)29(14-6)38(46-42)23-36-27(12-4)25(10-2)34(44-36)21-33(24)43-35/h17-23,43-44H,9-16H2,1-8H3/b33-21-,34-21-,35-22-,36-23-,37-22-,38-23-,41-40-,42-40-
InChIKeySAGFECIWDNFIBB-PFQUHYHNSA-N
MW655.89 g/mol
LogP11.60
Rot. Bonds10

About 2,3,7,8,12,13,17,18-octaethyl-15-(2-nitrophenyl)-21,22-dihydroporphyrin

2,3,7,8,12,13,17,18-octaethyl-15-(2-nitrophenyl)-21,22-dihydroporphyrin (PubChem CID 100962403) has the molecular formula C42H49N5O2 and a molecular weight of 655.89 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octaethyl-15-(2-nitrophenyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octaethyl-15-(2-nitrophenyl)-21,22-dihydroporphyrin
PubChem CID100962403
Molecular FormulaC42H49N5O2
Molecular Weight655.89 g/mol
Exact Mass655.39
IUPAC Name2,3,7,8,12,13,17,18-octaethyl-15-(2-nitrophenyl)-21,22-dihydroporphyrin
SMILESCCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2-c2ccccc2[N+](=O)[O-])C(CC)=C4CC)c(CC)c3CC)c(CC)c1CC
InChIInChI=1S/C42H49N5O2/c1-9-24-26(11-3)35-22-37-28(13-5)30(15-7)41(45-37)40(32-19-17-18-20-39(32)47(48)49)42-31(16-8)29(14-6)38(46-42)23-36-27(12-4)25(10-2)34(44-36)21-33(24)43-35/h17-23,43-44H,9-16H2,1-8H3/b33-21-,34-21-,35-22-,36-23-,37-22-,38-23-,41-40-,42-40-
InChIKeySAGFECIWDNFIBB-PFQUHYHNSA-N
XLogP11.60
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.89
LogP ≤ 511.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-15-(2-nitrophenyl)-21,22-dihydroporphyrin?
The IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-15-(2-nitrophenyl)-21,22-dihydroporphyrin (CID 100962403) is 2,3,7,8,12,13,17,18-octaethyl-15-(2-nitrophenyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octaethyl-15-(2-nitrophenyl)-21,22-dihydroporphyrin?
The canonical SMILES for 2,3,7,8,12,13,17,18-octaethyl-15-(2-nitrophenyl)-21,22-dihydroporphyrin is CCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2-c2ccccc2[N+](=O)[O-])C(CC)=C4CC)c(CC)c3CC)c(CC)c1CC.
What is the InChIKey of 2,3,7,8,12,13,17,18-octaethyl-15-(2-nitrophenyl)-21,22-dihydroporphyrin?
The InChIKey is SAGFECIWDNFIBB-PFQUHYHNSA-N. The full InChI is InChI=1S/C42H49N5O2/c1-9-24-26(11-3)35-22-37-28(13-5)30(15-7)41(45-37)40(32-19-17-18-20-39(32)47(48)49)42-31(16-8)29(14-6)38(46-42)23-36-27(12-4)25(10-2)34(44-36)21-33(24)43-35/h17-23,43-44H,9-16H2,1-8H3/b33-21-,34-21-,35-22-,36-23-,37-22-,38-23-,41-40-,42-40-.
What are the key properties of 2,3,7,8,12,13,17,18-octaethyl-15-(2-nitrophenyl)-21,22-dihydroporphyrin?
2,3,7,8,12,13,17,18-octaethyl-15-(2-nitrophenyl)-21,22-dihydroporphyrin has a molecular weight of 655.89 g/mol, XLogP of 11.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,17,18-octaethyl-15-(2-nitrophenyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 100962403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).