2-N,9-N-bis(4-cyclohexylphenyl)-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide

C42H46N4O2 — CID 167993435

IUPAC2-N,9-N-bis(4-cyclohexylphenyl)-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide
SMILESCCN(C(=O)c1ccc2ccc3ccc(C(=O)N(CC)c4ccc(C5CCCCC5)cc4)nc3c2n1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C42H46N4O2/c1-3-45(35-23-17-31(18-24-35)29-11-7-5-8-12-29)41(47)37-27-21-33-15-16-34-22-28-38(44-40(34)39(33)43-37)42(48)46(4-2)36-25-19-32(20-26-36)30-13-9-6-10-14-30/h15-30H,3-14H2,1-2H3
InChIKeyJOWCQBOASRFJMS-UHFFFAOYSA-N
MW638.86 g/mol
LogP10.21
Rot. Bonds8

About 2-N,9-N-bis(4-cyclohexylphenyl)-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide

2-N,9-N-bis(4-cyclohexylphenyl)-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide (PubChem CID 167993435) has the molecular formula C42H46N4O2 and a molecular weight of 638.86 g/mol. Its IUPAC name is 2-N,9-N-bis(4-cyclohexylphenyl)-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide.

Molecular Properties

Compound Name2-N,9-N-bis(4-cyclohexylphenyl)-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide
PubChem CID167993435
Molecular FormulaC42H46N4O2
Molecular Weight638.86 g/mol
Exact Mass638.36
IUPAC Name2-N,9-N-bis(4-cyclohexylphenyl)-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide
SMILESCCN(C(=O)c1ccc2ccc3ccc(C(=O)N(CC)c4ccc(C5CCCCC5)cc4)nc3c2n1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C42H46N4O2/c1-3-45(35-23-17-31(18-24-35)29-11-7-5-8-12-29)41(47)37-27-21-33-15-16-34-22-28-38(44-40(34)39(33)43-37)42(48)46(4-2)36-25-19-32(20-26-36)30-13-9-6-10-14-30/h15-30H,3-14H2,1-2H3
InChIKeyJOWCQBOASRFJMS-UHFFFAOYSA-N
XLogP10.21
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.86
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-N,9-N-bis(4-cyclohexylphenyl)-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N,9-N-bis(4-cyclohexylphenyl)-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide?
The IUPAC name of 2-N,9-N-bis(4-cyclohexylphenyl)-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide (CID 167993435) is 2-N,9-N-bis(4-cyclohexylphenyl)-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide.
What is the SMILES notation for 2-N,9-N-bis(4-cyclohexylphenyl)-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide?
The canonical SMILES for 2-N,9-N-bis(4-cyclohexylphenyl)-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide is CCN(C(=O)c1ccc2ccc3ccc(C(=O)N(CC)c4ccc(C5CCCCC5)cc4)nc3c2n1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 2-N,9-N-bis(4-cyclohexylphenyl)-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide?
The InChIKey is JOWCQBOASRFJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N4O2/c1-3-45(35-23-17-31(18-24-35)29-11-7-5-8-12-29)41(47)37-27-21-33-15-16-34-22-28-38(44-40(34)39(33)43-37)42(48)46(4-2)36-25-19-32(20-26-36)30-13-9-6-10-14-30/h15-30H,3-14H2,1-2H3.
What are the key properties of 2-N,9-N-bis(4-cyclohexylphenyl)-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide?
2-N,9-N-bis(4-cyclohexylphenyl)-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide has a molecular weight of 638.86 g/mol, XLogP of 10.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,9-N-bis(4-cyclohexylphenyl)-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide is sourced from PubChem (CID 167993435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).