2,9-dicyclohexyl-4-(3,5-diphenylphenyl)-1,10-phenanthroline

C42H40N2 — CID 171419070

IUPAC2,9-dicyclohexyl-4-(3,5-diphenylphenyl)-1,10-phenanthroline
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cc(C4CCCCC4)nc4c3ccc3ccc(C5CCCCC5)nc34)c2)cc1
InChIInChI=1S/C42H40N2/c1-5-13-29(14-6-1)34-25-35(30-15-7-2-8-16-30)27-36(26-34)38-28-40(32-19-11-4-12-20-32)44-42-37(38)23-21-33-22-24-39(43-41(33)42)31-17-9-3-10-18-31/h1-2,5-8,13-16,21-28,31-32H,3-4,9-12,17-20H2
InChIKeyWCQJYDKGDDMCOR-UHFFFAOYSA-N
MW572.80 g/mol
LogP11.88
Rot. Bonds5

About 2,9-dicyclohexyl-4-(3,5-diphenylphenyl)-1,10-phenanthroline

2,9-dicyclohexyl-4-(3,5-diphenylphenyl)-1,10-phenanthroline (PubChem CID 171419070) has the molecular formula C42H40N2 and a molecular weight of 572.80 g/mol. Its IUPAC name is 2,9-dicyclohexyl-4-(3,5-diphenylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-dicyclohexyl-4-(3,5-diphenylphenyl)-1,10-phenanthroline
PubChem CID171419070
Molecular FormulaC42H40N2
Molecular Weight572.80 g/mol
Exact Mass572.32
IUPAC Name2,9-dicyclohexyl-4-(3,5-diphenylphenyl)-1,10-phenanthroline
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cc(C4CCCCC4)nc4c3ccc3ccc(C5CCCCC5)nc34)c2)cc1
InChIInChI=1S/C42H40N2/c1-5-13-29(14-6-1)34-25-35(30-15-7-2-8-16-30)27-36(26-34)38-28-40(32-19-11-4-12-20-32)44-42-37(38)23-21-33-22-24-39(43-41(33)42)31-17-9-3-10-18-31/h1-2,5-8,13-16,21-28,31-32H,3-4,9-12,17-20H2
InChIKeyWCQJYDKGDDMCOR-UHFFFAOYSA-N
XLogP11.88
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.80
LogP ≤ 511.88
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

2,9-dicyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-1,10-phenanthroline
CID 171419047
2,9-dicyclohexyl-4-(3-pyren-4-ylphenyl)-1,10-phenanthroline
CID 171419061
2-cyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-9-methyl-1,10-phenanthroline
CID 171419143
2,9-bis(4-cyclohexylphenyl)-4,7-bis(4-phenylphenyl)-1,10-phenanthroline
CID 70909436
2,9-bis(2-cyclohexylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 22972033
2-phenyl-4-[3-phenyl-5-[3-phenyl-5-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]phenyl]-1,10-phenanthroline
CID 167110208
2,9-bis(3,4-dimethylcyclohexyl)-4,7-diphenyl-1,10-phenanthroline
CID 22972040
4-(3,5-diphenylphenyl)-2,9-diethyl-1,10-phenanthroline
CID 171419102
9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline
CID 59736484
dilithium;butane;cyclohexane;2,9-dicyclohexyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;methylcyclohexane
CID 159924434
2,4,7,9-tetraphenyl-1,10-phenanthroline
CID 15567799
2,9-diphenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 168818398

Frequently Asked Questions

What is the IUPAC name of 2,9-dicyclohexyl-4-(3,5-diphenylphenyl)-1,10-phenanthroline?
The IUPAC name of 2,9-dicyclohexyl-4-(3,5-diphenylphenyl)-1,10-phenanthroline (CID 171419070) is 2,9-dicyclohexyl-4-(3,5-diphenylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 2,9-dicyclohexyl-4-(3,5-diphenylphenyl)-1,10-phenanthroline?
The canonical SMILES for 2,9-dicyclohexyl-4-(3,5-diphenylphenyl)-1,10-phenanthroline is c1ccc(-c2cc(-c3ccccc3)cc(-c3cc(C4CCCCC4)nc4c3ccc3ccc(C5CCCCC5)nc34)c2)cc1.
What is the InChIKey of 2,9-dicyclohexyl-4-(3,5-diphenylphenyl)-1,10-phenanthroline?
The InChIKey is WCQJYDKGDDMCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2/c1-5-13-29(14-6-1)34-25-35(30-15-7-2-8-16-30)27-36(26-34)38-28-40(32-19-11-4-12-20-32)44-42-37(38)23-21-33-22-24-39(43-41(33)42)31-17-9-3-10-18-31/h1-2,5-8,13-16,21-28,31-32H,3-4,9-12,17-20H2.
What are the key properties of 2,9-dicyclohexyl-4-(3,5-diphenylphenyl)-1,10-phenanthroline?
2,9-dicyclohexyl-4-(3,5-diphenylphenyl)-1,10-phenanthroline has a molecular weight of 572.80 g/mol, XLogP of 11.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dicyclohexyl-4-(3,5-diphenylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 171419070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).