2,9-dicyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-1,10-phenanthroline

C48H44N2 — CID 171419047

IUPAC2,9-dicyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2ccc(-c3ccc(-c4cc(C5CCCCC5)nc5c4ccc4ccc(C6CCCCC6)nc45)cc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C48H44N2/c1-5-13-34(14-6-1)41-28-26-40(31-43(41)35-15-7-2-8-16-35)33-21-23-36(24-22-33)44-32-46(38-19-11-4-12-20-38)50-48-42(44)29-25-39-27-30-45(49-47(39)48)37-17-9-3-10-18-37/h1-2,5-8,13-16,21-32,37-38H,3-4,9-12,17-20H2
InChIKeyMQNTXWIIBNSKPT-UHFFFAOYSA-N
MW648.89 g/mol
LogP13.55
Rot. Bonds6

About 2,9-dicyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-1,10-phenanthroline

2,9-dicyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-1,10-phenanthroline (PubChem CID 171419047) has the molecular formula C48H44N2 and a molecular weight of 648.89 g/mol. Its IUPAC name is 2,9-dicyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-dicyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-1,10-phenanthroline
PubChem CID171419047
Molecular FormulaC48H44N2
Molecular Weight648.89 g/mol
Exact Mass648.35
IUPAC Name2,9-dicyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2ccc(-c3ccc(-c4cc(C5CCCCC5)nc5c4ccc4ccc(C6CCCCC6)nc45)cc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C48H44N2/c1-5-13-34(14-6-1)41-28-26-40(31-43(41)35-15-7-2-8-16-35)33-21-23-36(24-22-33)44-32-46(38-19-11-4-12-20-38)50-48-42(44)29-25-39-27-30-45(49-47(39)48)37-17-9-3-10-18-37/h1-2,5-8,13-16,21-32,37-38H,3-4,9-12,17-20H2
InChIKeyMQNTXWIIBNSKPT-UHFFFAOYSA-N
XLogP13.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.89
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-9-methyl-1,10-phenanthroline
CID 171419143
2,9-dicyclohexyl-4-(3,5-diphenylphenyl)-1,10-phenanthroline
CID 171419070
2,9-bis(4-cyclohexylphenyl)-4,7-bis(4-phenylphenyl)-1,10-phenanthroline
CID 70909436
2,9-dicyclohexyl-4-(3-pyren-4-ylphenyl)-1,10-phenanthroline
CID 171419061
2,9-bis(2-cyclohexylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 22972033
9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline
CID 59736484
2,9-bis(3,4-dimethylcyclohexyl)-4,7-diphenyl-1,10-phenanthroline
CID 22972040
2,9-diphenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 168818398
11-phenylnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6(46),7,9(45),10,12,14(42),15,17(41),18,20,22,24,26,28,30,33,35,37,39,43-tetracosaene
CID 135036112
1,2,4-triphenylbenzene
CID 518325
2,4,7,9-tetraphenyl-1,10-phenanthroline
CID 15567799
4,9-diphenyl-2-[4-(9-phenylbenzo[h]quinolin-2-yl)phenyl]benzo[h]quinoline
CID 59010497

Frequently Asked Questions

What is the IUPAC name of 2,9-dicyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2,9-dicyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-1,10-phenanthroline (CID 171419047) is 2,9-dicyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2,9-dicyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2,9-dicyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-1,10-phenanthroline is c1ccc(-c2ccc(-c3ccc(-c4cc(C5CCCCC5)nc5c4ccc4ccc(C6CCCCC6)nc45)cc3)cc2-c2ccccc2)cc1.
What is the InChIKey of 2,9-dicyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-1,10-phenanthroline?
The InChIKey is MQNTXWIIBNSKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44N2/c1-5-13-34(14-6-1)41-28-26-40(31-43(41)35-15-7-2-8-16-35)33-21-23-36(24-22-33)44-32-46(38-19-11-4-12-20-38)50-48-42(44)29-25-39-27-30-45(49-47(39)48)37-17-9-3-10-18-37/h1-2,5-8,13-16,21-32,37-38H,3-4,9-12,17-20H2.
What are the key properties of 2,9-dicyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-1,10-phenanthroline?
2,9-dicyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-1,10-phenanthroline has a molecular weight of 648.89 g/mol, XLogP of 13.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dicyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 171419047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).