2,3-diphenyl-9-[6-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e]benzimidazole

C49H38N4 — CID 126614462

IUPAC2,3-diphenyl-9-[6-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e]benzimidazole
SMILESC1=C(c2ccccc2)NC(c2ccc3c(ccc4ccc5c(c43)NC(c3ccccc3)N5c3ccccc3)c2)NC1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C49H38N4/c1-5-13-33(14-6-1)34-21-23-36(24-22-34)44-32-43(35-15-7-2-8-16-35)50-48(51-44)40-27-29-42-39(31-40)26-25-37-28-30-45-47(46(37)42)52-49(38-17-9-3-10-18-38)53(45)41-19-11-4-12-20-41/h1-32,44,48-52H
InChIKeyBHYOOSSRXCUQSK-UHFFFAOYSA-N
MW682.87 g/mol
LogP11.90
Rot. Bonds6

About 2,3-diphenyl-9-[6-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e]benzimidazole

2,3-diphenyl-9-[6-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e]benzimidazole (PubChem CID 126614462) has the molecular formula C49H38N4 and a molecular weight of 682.87 g/mol. Its IUPAC name is 2,3-diphenyl-9-[6-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e]benzimidazole.

Molecular Properties

Compound Name2,3-diphenyl-9-[6-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e]benzimidazole
PubChem CID126614462
Molecular FormulaC49H38N4
Molecular Weight682.87 g/mol
Exact Mass682.31
IUPAC Name2,3-diphenyl-9-[6-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e]benzimidazole
SMILESC1=C(c2ccccc2)NC(c2ccc3c(ccc4ccc5c(c43)NC(c3ccccc3)N5c3ccccc3)c2)NC1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C49H38N4/c1-5-13-33(14-6-1)34-21-23-36(24-22-34)44-32-43(35-15-7-2-8-16-35)50-48(51-44)40-27-29-42-39(31-40)26-25-37-28-30-45-47(46(37)42)52-49(38-17-9-3-10-18-38)53(45)41-19-11-4-12-20-41/h1-32,44,48-52H
InChIKeyBHYOOSSRXCUQSK-UHFFFAOYSA-N
XLogP11.90
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.87
LogP ≤ 511.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,3-diphenyl-9-[6-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e]benzimidazole with MolForge

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

Launch Full Analysis

Related Compounds

9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenyl-1,2-dihydronaphtho[1,2-e]benzimidazole
CID 167045808
3-phenyl-2-[3-[6-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-1,2-dihydrobenzimidazole
CID 170065922
9-(4,6-dinaphthalen-2-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 126614289
4-chrysen-2-yl-2-phenyl-6-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]-1,2,3,4-tetrahydropyrimidine
CID 167250407
1-methyl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-2H-naphtho[1,2-e][1,3]benzoxazole
CID 126614478
10-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole
CID 126614349
9-[3-(6-naphthalen-2-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135162777
12-[4-(6-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 145156400
6-benzo[a]anthracen-7-yl-4-chrysen-2-yl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidine
CID 167250129
6-[4-[2-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]furo[3,2-c]carbazole
CID 118228052
2'-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-10-phenylspiro[acridine-9,11'-benzo[b]fluorene]
CID 134304045
9-phenyl-19-[4-[6-phenyl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 145280624

Frequently Asked Questions

What is the IUPAC name of 2,3-diphenyl-9-[6-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e]benzimidazole?
The IUPAC name of 2,3-diphenyl-9-[6-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e]benzimidazole (CID 126614462) is 2,3-diphenyl-9-[6-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e]benzimidazole.
What is the SMILES notation for 2,3-diphenyl-9-[6-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e]benzimidazole?
The canonical SMILES for 2,3-diphenyl-9-[6-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e]benzimidazole is C1=C(c2ccccc2)NC(c2ccc3c(ccc4ccc5c(c43)NC(c3ccccc3)N5c3ccccc3)c2)NC1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2,3-diphenyl-9-[6-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e]benzimidazole?
The InChIKey is BHYOOSSRXCUQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38N4/c1-5-13-33(14-6-1)34-21-23-36(24-22-34)44-32-43(35-15-7-2-8-16-35)50-48(51-44)40-27-29-42-39(31-40)26-25-37-28-30-45-47(46(37)42)52-49(38-17-9-3-10-18-38)53(45)41-19-11-4-12-20-41/h1-32,44,48-52H.
What are the key properties of 2,3-diphenyl-9-[6-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e]benzimidazole?
2,3-diphenyl-9-[6-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e]benzimidazole has a molecular weight of 682.87 g/mol, XLogP of 11.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diphenyl-9-[6-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e]benzimidazole is sourced from PubChem (CID 126614462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).