2,9-bis(3,4-dimethylcyclohexyl)-4,7-diphenyl-1,10-phenanthroline

C40H44N2 — CID 22972040

IUPAC2,9-bis(3,4-dimethylcyclohexyl)-4,7-diphenyl-1,10-phenanthroline
SMILESCC1CCC(c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(C5CCC(C)C(C)C5)nc4c3n2)CC1C
InChIInChI=1S/C40H44N2/c1-25-15-17-31(21-27(25)3)37-23-35(29-11-7-5-8-12-29)33-19-20-34-36(30-13-9-6-10-14-30)24-38(42-40(34)39(33)41-37)32-18-16-26(2)28(4)22-32/h5-14,19-20,23-28,31-32H,15-18,21-22H2,1-4H3
InChIKeyNGMTWVVZIVDUGA-UHFFFAOYSA-N
MW552.81 g/mol
LogP11.20
Rot. Bonds4

About 2,9-bis(3,4-dimethylcyclohexyl)-4,7-diphenyl-1,10-phenanthroline

2,9-bis(3,4-dimethylcyclohexyl)-4,7-diphenyl-1,10-phenanthroline (PubChem CID 22972040) has the molecular formula C40H44N2 and a molecular weight of 552.81 g/mol. Its IUPAC name is 2,9-bis(3,4-dimethylcyclohexyl)-4,7-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis(3,4-dimethylcyclohexyl)-4,7-diphenyl-1,10-phenanthroline
PubChem CID22972040
Molecular FormulaC40H44N2
Molecular Weight552.81 g/mol
Exact Mass552.35
IUPAC Name2,9-bis(3,4-dimethylcyclohexyl)-4,7-diphenyl-1,10-phenanthroline
SMILESCC1CCC(c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(C5CCC(C)C(C)C5)nc4c3n2)CC1C
InChIInChI=1S/C40H44N2/c1-25-15-17-31(21-27(25)3)37-23-35(29-11-7-5-8-12-29)33-19-20-34-36(30-13-9-6-10-14-30)24-38(42-40(34)39(33)41-37)32-18-16-26(2)28(4)22-32/h5-14,19-20,23-28,31-32H,15-18,21-22H2,1-4H3
InChIKeyNGMTWVVZIVDUGA-UHFFFAOYSA-N
XLogP11.20
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.81
LogP ≤ 511.20
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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Frequently Asked Questions

What is the IUPAC name of 2,9-bis(3,4-dimethylcyclohexyl)-4,7-diphenyl-1,10-phenanthroline?
The IUPAC name of 2,9-bis(3,4-dimethylcyclohexyl)-4,7-diphenyl-1,10-phenanthroline (CID 22972040) is 2,9-bis(3,4-dimethylcyclohexyl)-4,7-diphenyl-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis(3,4-dimethylcyclohexyl)-4,7-diphenyl-1,10-phenanthroline?
The canonical SMILES for 2,9-bis(3,4-dimethylcyclohexyl)-4,7-diphenyl-1,10-phenanthroline is CC1CCC(c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(C5CCC(C)C(C)C5)nc4c3n2)CC1C.
What is the InChIKey of 2,9-bis(3,4-dimethylcyclohexyl)-4,7-diphenyl-1,10-phenanthroline?
The InChIKey is NGMTWVVZIVDUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2/c1-25-15-17-31(21-27(25)3)37-23-35(29-11-7-5-8-12-29)33-19-20-34-36(30-13-9-6-10-14-30)24-38(42-40(34)39(33)41-37)32-18-16-26(2)28(4)22-32/h5-14,19-20,23-28,31-32H,15-18,21-22H2,1-4H3.
What are the key properties of 2,9-bis(3,4-dimethylcyclohexyl)-4,7-diphenyl-1,10-phenanthroline?
2,9-bis(3,4-dimethylcyclohexyl)-4,7-diphenyl-1,10-phenanthroline has a molecular weight of 552.81 g/mol, XLogP of 11.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(3,4-dimethylcyclohexyl)-4,7-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 22972040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).