3-phenyl-2-[3-[4-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-1,2-dihydrobenzimidazole

C53H47N7 — CID 170065802

IUPAC3-phenyl-2-[3-[4-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-1,2-dihydrobenzimidazole
SMILESC1=CC(C2Nc3ccccc3N2c2ccccc2)=CC(C2NC(c3ccc(-c4ccccc4)cc3)NC(c3cccc(C4Nc5ccccc5N4c4ccccc4)c3)N2)C1
InChIInChI=1S/C53H47N7/c1-4-16-36(17-5-1)37-30-32-38(33-31-37)49-56-50(39-18-14-20-41(34-39)52-54-45-26-10-12-28-47(45)59(52)43-22-6-2-7-23-43)58-51(57-49)40-19-15-21-42(35-40)53-55-46-27-11-13-29-48(46)60(53)44-24-8-3-9-25-44/h1-18,20-35,40,49-58H,19H2
InChIKeyRFXRXQPTTLVWTH-UHFFFAOYSA-N
MW782.01 g/mol
LogP11.51
Rot. Bonds8

About 3-phenyl-2-[3-[4-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-1,2-dihydrobenzimidazole

3-phenyl-2-[3-[4-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-1,2-dihydrobenzimidazole (PubChem CID 170065802) has the molecular formula C53H47N7 and a molecular weight of 782.01 g/mol. Its IUPAC name is 3-phenyl-2-[3-[4-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-1,2-dihydrobenzimidazole.

Molecular Properties

Compound Name3-phenyl-2-[3-[4-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-1,2-dihydrobenzimidazole
PubChem CID170065802
Molecular FormulaC53H47N7
Molecular Weight782.01 g/mol
Exact Mass781.39
IUPAC Name3-phenyl-2-[3-[4-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-1,2-dihydrobenzimidazole
SMILESC1=CC(C2Nc3ccccc3N2c2ccccc2)=CC(C2NC(c3ccc(-c4ccccc4)cc3)NC(c3cccc(C4Nc5ccccc5N4c4ccccc4)c3)N2)C1
InChIInChI=1S/C53H47N7/c1-4-16-36(17-5-1)37-30-32-38(33-31-37)49-56-50(39-18-14-20-41(34-39)52-54-45-26-10-12-28-47(45)59(52)43-22-6-2-7-23-43)58-51(57-49)40-19-15-21-42(35-40)53-55-46-27-11-13-29-48(46)60(53)44-24-8-3-9-25-44/h1-18,20-35,40,49-58H,19H2
InChIKeyRFXRXQPTTLVWTH-UHFFFAOYSA-N
XLogP11.51
TPSA66.63 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.01
LogP ≤ 511.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-phenyl-2-[3-[4-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-1,2-dihydrobenzimidazole with MolForge

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Related Compounds

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3-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)-5-[4-phenyl-2-(3-phenylphenyl)-2H-azet-1-yl]phenyl]-1,2-dihydrobenzimidazole
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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[3-[4-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-1,2-dihydrobenzimidazole?
The IUPAC name of 3-phenyl-2-[3-[4-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-1,2-dihydrobenzimidazole (CID 170065802) is 3-phenyl-2-[3-[4-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-1,2-dihydrobenzimidazole.
What is the SMILES notation for 3-phenyl-2-[3-[4-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-1,2-dihydrobenzimidazole?
The canonical SMILES for 3-phenyl-2-[3-[4-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-1,2-dihydrobenzimidazole is C1=CC(C2Nc3ccccc3N2c2ccccc2)=CC(C2NC(c3ccc(-c4ccccc4)cc3)NC(c3cccc(C4Nc5ccccc5N4c4ccccc4)c3)N2)C1.
What is the InChIKey of 3-phenyl-2-[3-[4-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-1,2-dihydrobenzimidazole?
The InChIKey is RFXRXQPTTLVWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H47N7/c1-4-16-36(17-5-1)37-30-32-38(33-31-37)49-56-50(39-18-14-20-41(34-39)52-54-45-26-10-12-28-47(45)59(52)43-22-6-2-7-23-43)58-51(57-49)40-19-15-21-42(35-40)53-55-46-27-11-13-29-48(46)60(53)44-24-8-3-9-25-44/h1-18,20-35,40,49-58H,19H2.
What are the key properties of 3-phenyl-2-[3-[4-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-1,2-dihydrobenzimidazole?
3-phenyl-2-[3-[4-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-1,2-dihydrobenzimidazole has a molecular weight of 782.01 g/mol, XLogP of 11.51, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[3-[4-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-1,2-dihydrobenzimidazole is sourced from PubChem (CID 170065802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).