(4-methylphenyl)-[2,2,4-trimethyl-6-[2,2,4-trimethyl-1-(4-methylbenzoyl)-3H-quinolin-4-yl]quinolin-1-yl]methanone

C40H42N2O2 — CID 3094902

IUPAC(4-methylphenyl)-[2,2,4-trimethyl-6-[2,2,4-trimethyl-1-(4-methylbenzoyl)-3H-quinolin-4-yl]quinolin-1-yl]methanone
SMILESCC1=CC(C)(C)N(C(=O)c2ccc(C)cc2)c2ccc(C3(C)CC(C)(C)N(C(=O)c4ccc(C)cc4)c4ccccc43)cc21
InChIInChI=1S/C40H42N2O2/c1-26-13-17-29(18-14-26)36(43)41-34-22-21-31(23-32(34)28(3)24-38(41,4)5)40(8)25-39(6,7)42(35-12-10-9-11-33(35)40)37(44)30-19-15-27(2)16-20-30/h9-24H,25H2,1-8H3
InChIKeyOVFDOFBOWAERBV-UHFFFAOYSA-N
MW582.79 g/mol
LogP9.28
Rot. Bonds3

About (4-methylphenyl)-[2,2,4-trimethyl-6-[2,2,4-trimethyl-1-(4-methylbenzoyl)-3H-quinolin-4-yl]quinolin-1-yl]methanone

(4-methylphenyl)-[2,2,4-trimethyl-6-[2,2,4-trimethyl-1-(4-methylbenzoyl)-3H-quinolin-4-yl]quinolin-1-yl]methanone (PubChem CID 3094902) has the molecular formula C40H42N2O2 and a molecular weight of 582.79 g/mol. Its IUPAC name is (4-methylphenyl)-[2,2,4-trimethyl-6-[2,2,4-trimethyl-1-(4-methylbenzoyl)-3H-quinolin-4-yl]quinolin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[2,2,4-trimethyl-6-[2,2,4-trimethyl-1-(4-methylbenzoyl)-3H-quinolin-4-yl]quinolin-1-yl]methanone
PubChem CID3094902
Molecular FormulaC40H42N2O2
Molecular Weight582.79 g/mol
Exact Mass582.32
IUPAC Name(4-methylphenyl)-[2,2,4-trimethyl-6-[2,2,4-trimethyl-1-(4-methylbenzoyl)-3H-quinolin-4-yl]quinolin-1-yl]methanone
SMILESCC1=CC(C)(C)N(C(=O)c2ccc(C)cc2)c2ccc(C3(C)CC(C)(C)N(C(=O)c4ccc(C)cc4)c4ccccc43)cc21
InChIInChI=1S/C40H42N2O2/c1-26-13-17-29(18-14-26)36(43)41-34-22-21-31(23-32(34)28(3)24-38(41,4)5)40(8)25-39(6,7)42(35-12-10-9-11-33(35)40)37(44)30-19-15-27(2)16-20-30/h9-24H,25H2,1-8H3
InChIKeyOVFDOFBOWAERBV-UHFFFAOYSA-N
XLogP9.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.79
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[2,2,4-trimethyl-6-[2,2,4-trimethyl-1-(4-methylbenzoyl)-3H-quinolin-4-yl]quinolin-1-yl]methanone?
The IUPAC name of (4-methylphenyl)-[2,2,4-trimethyl-6-[2,2,4-trimethyl-1-(4-methylbenzoyl)-3H-quinolin-4-yl]quinolin-1-yl]methanone (CID 3094902) is (4-methylphenyl)-[2,2,4-trimethyl-6-[2,2,4-trimethyl-1-(4-methylbenzoyl)-3H-quinolin-4-yl]quinolin-1-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[2,2,4-trimethyl-6-[2,2,4-trimethyl-1-(4-methylbenzoyl)-3H-quinolin-4-yl]quinolin-1-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[2,2,4-trimethyl-6-[2,2,4-trimethyl-1-(4-methylbenzoyl)-3H-quinolin-4-yl]quinolin-1-yl]methanone is CC1=CC(C)(C)N(C(=O)c2ccc(C)cc2)c2ccc(C3(C)CC(C)(C)N(C(=O)c4ccc(C)cc4)c4ccccc43)cc21.
What is the InChIKey of (4-methylphenyl)-[2,2,4-trimethyl-6-[2,2,4-trimethyl-1-(4-methylbenzoyl)-3H-quinolin-4-yl]quinolin-1-yl]methanone?
The InChIKey is OVFDOFBOWAERBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N2O2/c1-26-13-17-29(18-14-26)36(43)41-34-22-21-31(23-32(34)28(3)24-38(41,4)5)40(8)25-39(6,7)42(35-12-10-9-11-33(35)40)37(44)30-19-15-27(2)16-20-30/h9-24H,25H2,1-8H3.
What are the key properties of (4-methylphenyl)-[2,2,4-trimethyl-6-[2,2,4-trimethyl-1-(4-methylbenzoyl)-3H-quinolin-4-yl]quinolin-1-yl]methanone?
(4-methylphenyl)-[2,2,4-trimethyl-6-[2,2,4-trimethyl-1-(4-methylbenzoyl)-3H-quinolin-4-yl]quinolin-1-yl]methanone has a molecular weight of 582.79 g/mol, XLogP of 9.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[2,2,4-trimethyl-6-[2,2,4-trimethyl-1-(4-methylbenzoyl)-3H-quinolin-4-yl]quinolin-1-yl]methanone is sourced from PubChem (CID 3094902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).