2-[4-(9-cyclohexa-2,4-dien-1-ylxanthen-9-yl)phenyl]-6-(1-methyl-5-phenylcyclohex-3-en-1-yl)-4-phenyl-1,4-dihydropyrimidine

C48H42N2O — CID 138636223

IUPAC2-[4-(9-cyclohexa-2,4-dien-1-ylxanthen-9-yl)phenyl]-6-(1-methyl-5-phenylcyclohex-3-en-1-yl)-4-phenyl-1,4-dihydropyrimidine
SMILESCC1(C2=CC(c3ccccc3)N=C(c3ccc(C4(C5C=CC=CC5)c5ccccc5Oc5ccccc54)cc3)N2)CC=CC(c2ccccc2)C1
InChIInChI=1S/C48H42N2O/c1-47(31-15-20-37(33-47)34-16-5-2-6-17-34)45-32-42(35-18-7-3-8-19-35)49-46(50-45)36-27-29-39(30-28-36)48(38-21-9-4-10-22-38)40-23-11-13-25-43(40)51-44-26-14-12-24-41(44)48/h2-21,23-30,32,37-38,42H,22,31,33H2,1H3,(H,49,50)
InChIKeyUJNGUINUYMRHLB-UHFFFAOYSA-N
MW662.88 g/mol
LogP11.37
Rot. Bonds6

About 2-[4-(9-cyclohexa-2,4-dien-1-ylxanthen-9-yl)phenyl]-6-(1-methyl-5-phenylcyclohex-3-en-1-yl)-4-phenyl-1,4-dihydropyrimidine

2-[4-(9-cyclohexa-2,4-dien-1-ylxanthen-9-yl)phenyl]-6-(1-methyl-5-phenylcyclohex-3-en-1-yl)-4-phenyl-1,4-dihydropyrimidine (PubChem CID 138636223) has the molecular formula C48H42N2O and a molecular weight of 662.88 g/mol. Its IUPAC name is 2-[4-(9-cyclohexa-2,4-dien-1-ylxanthen-9-yl)phenyl]-6-(1-methyl-5-phenylcyclohex-3-en-1-yl)-4-phenyl-1,4-dihydropyrimidine.

Molecular Properties

Compound Name2-[4-(9-cyclohexa-2,4-dien-1-ylxanthen-9-yl)phenyl]-6-(1-methyl-5-phenylcyclohex-3-en-1-yl)-4-phenyl-1,4-dihydropyrimidine
PubChem CID138636223
Molecular FormulaC48H42N2O
Molecular Weight662.88 g/mol
Exact Mass662.33
IUPAC Name2-[4-(9-cyclohexa-2,4-dien-1-ylxanthen-9-yl)phenyl]-6-(1-methyl-5-phenylcyclohex-3-en-1-yl)-4-phenyl-1,4-dihydropyrimidine
SMILESCC1(C2=CC(c3ccccc3)N=C(c3ccc(C4(C5C=CC=CC5)c5ccccc5Oc5ccccc54)cc3)N2)CC=CC(c2ccccc2)C1
InChIInChI=1S/C48H42N2O/c1-47(31-15-20-37(33-47)34-16-5-2-6-17-34)45-32-42(35-18-7-3-8-19-35)49-46(50-45)36-27-29-39(30-28-36)48(38-21-9-4-10-22-38)40-23-11-13-25-43(40)51-44-26-14-12-24-41(44)48/h2-21,23-30,32,37-38,42H,22,31,33H2,1H3,(H,49,50)
InChIKeyUJNGUINUYMRHLB-UHFFFAOYSA-N
XLogP11.37
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.88
LogP ≤ 511.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(9-cyclohexa-2,4-dien-1-ylxanthen-9-yl)phenyl]-6-(1-methyl-5-phenylcyclohex-3-en-1-yl)-4-phenyl-1,4-dihydropyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-cyclohexa-2,4-dien-1-ylxanthen-9-yl)phenyl]-6-(1-methyl-5-phenylcyclohex-3-en-1-yl)-4-phenyl-1,4-dihydropyrimidine?
The IUPAC name of 2-[4-(9-cyclohexa-2,4-dien-1-ylxanthen-9-yl)phenyl]-6-(1-methyl-5-phenylcyclohex-3-en-1-yl)-4-phenyl-1,4-dihydropyrimidine (CID 138636223) is 2-[4-(9-cyclohexa-2,4-dien-1-ylxanthen-9-yl)phenyl]-6-(1-methyl-5-phenylcyclohex-3-en-1-yl)-4-phenyl-1,4-dihydropyrimidine.
What is the SMILES notation for 2-[4-(9-cyclohexa-2,4-dien-1-ylxanthen-9-yl)phenyl]-6-(1-methyl-5-phenylcyclohex-3-en-1-yl)-4-phenyl-1,4-dihydropyrimidine?
The canonical SMILES for 2-[4-(9-cyclohexa-2,4-dien-1-ylxanthen-9-yl)phenyl]-6-(1-methyl-5-phenylcyclohex-3-en-1-yl)-4-phenyl-1,4-dihydropyrimidine is CC1(C2=CC(c3ccccc3)N=C(c3ccc(C4(C5C=CC=CC5)c5ccccc5Oc5ccccc54)cc3)N2)CC=CC(c2ccccc2)C1.
What is the InChIKey of 2-[4-(9-cyclohexa-2,4-dien-1-ylxanthen-9-yl)phenyl]-6-(1-methyl-5-phenylcyclohex-3-en-1-yl)-4-phenyl-1,4-dihydropyrimidine?
The InChIKey is UJNGUINUYMRHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N2O/c1-47(31-15-20-37(33-47)34-16-5-2-6-17-34)45-32-42(35-18-7-3-8-19-35)49-46(50-45)36-27-29-39(30-28-36)48(38-21-9-4-10-22-38)40-23-11-13-25-43(40)51-44-26-14-12-24-41(44)48/h2-21,23-30,32,37-38,42H,22,31,33H2,1H3,(H,49,50).
What are the key properties of 2-[4-(9-cyclohexa-2,4-dien-1-ylxanthen-9-yl)phenyl]-6-(1-methyl-5-phenylcyclohex-3-en-1-yl)-4-phenyl-1,4-dihydropyrimidine?
2-[4-(9-cyclohexa-2,4-dien-1-ylxanthen-9-yl)phenyl]-6-(1-methyl-5-phenylcyclohex-3-en-1-yl)-4-phenyl-1,4-dihydropyrimidine has a molecular weight of 662.88 g/mol, XLogP of 11.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-cyclohexa-2,4-dien-1-ylxanthen-9-yl)phenyl]-6-(1-methyl-5-phenylcyclohex-3-en-1-yl)-4-phenyl-1,4-dihydropyrimidine is sourced from PubChem (CID 138636223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).