(3-nitrophenyl)-(2,2,4-trimethyl-6-tritylquinolin-1-yl)methanone

C38H32N2O3 — CID 2857133

IUPAC(3-nitrophenyl)-(2,2,4-trimethyl-6-tritylquinolin-1-yl)methanone
SMILESCC1=CC(C)(C)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C38H32N2O3/c1-27-26-37(2,3)39(36(41)28-14-13-21-33(24-28)40(42)43)35-23-22-32(25-34(27)35)38(29-15-7-4-8-16-29,30-17-9-5-10-18-30)31-19-11-6-12-20-31/h4-26H,1-3H3
InChIKeyWWAHVDDTNSKJBE-UHFFFAOYSA-N
MW564.69 g/mol
LogP8.82
Rot. Bonds6

About (3-nitrophenyl)-(2,2,4-trimethyl-6-tritylquinolin-1-yl)methanone

(3-nitrophenyl)-(2,2,4-trimethyl-6-tritylquinolin-1-yl)methanone (PubChem CID 2857133) has the molecular formula C38H32N2O3 and a molecular weight of 564.69 g/mol. Its IUPAC name is (3-nitrophenyl)-(2,2,4-trimethyl-6-tritylquinolin-1-yl)methanone.

Molecular Properties

Compound Name(3-nitrophenyl)-(2,2,4-trimethyl-6-tritylquinolin-1-yl)methanone
PubChem CID2857133
Molecular FormulaC38H32N2O3
Molecular Weight564.69 g/mol
Exact Mass564.24
IUPAC Name(3-nitrophenyl)-(2,2,4-trimethyl-6-tritylquinolin-1-yl)methanone
SMILESCC1=CC(C)(C)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C38H32N2O3/c1-27-26-37(2,3)39(36(41)28-14-13-21-33(24-28)40(42)43)35-23-22-32(25-34(27)35)38(29-15-7-4-8-16-29,30-17-9-5-10-18-30)31-19-11-6-12-20-31/h4-26H,1-3H3
InChIKeyWWAHVDDTNSKJBE-UHFFFAOYSA-N
XLogP8.82
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)-(2,2,4-trimethyl-6-tritylquinolin-1-yl)methanone?
The IUPAC name of (3-nitrophenyl)-(2,2,4-trimethyl-6-tritylquinolin-1-yl)methanone (CID 2857133) is (3-nitrophenyl)-(2,2,4-trimethyl-6-tritylquinolin-1-yl)methanone.
What is the SMILES notation for (3-nitrophenyl)-(2,2,4-trimethyl-6-tritylquinolin-1-yl)methanone?
The canonical SMILES for (3-nitrophenyl)-(2,2,4-trimethyl-6-tritylquinolin-1-yl)methanone is CC1=CC(C)(C)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc21.
What is the InChIKey of (3-nitrophenyl)-(2,2,4-trimethyl-6-tritylquinolin-1-yl)methanone?
The InChIKey is WWAHVDDTNSKJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N2O3/c1-27-26-37(2,3)39(36(41)28-14-13-21-33(24-28)40(42)43)35-23-22-32(25-34(27)35)38(29-15-7-4-8-16-29,30-17-9-5-10-18-30)31-19-11-6-12-20-31/h4-26H,1-3H3.
What are the key properties of (3-nitrophenyl)-(2,2,4-trimethyl-6-tritylquinolin-1-yl)methanone?
(3-nitrophenyl)-(2,2,4-trimethyl-6-tritylquinolin-1-yl)methanone has a molecular weight of 564.69 g/mol, XLogP of 8.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)-(2,2,4-trimethyl-6-tritylquinolin-1-yl)methanone is sourced from PubChem (CID 2857133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).