N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine

C39H37N — CID 167182127

IUPACN-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine
SMILESCC(C)c1ccc(N(c2ccc(C3CCCCC3)cc2)c2cc3ccc4ccccc4c3c3ccccc23)cc1
InChIInChI=1S/C39H37N/c1-27(2)28-18-22-33(23-19-28)40(34-24-20-30(21-25-34)29-10-4-3-5-11-29)38-26-32-17-16-31-12-6-7-13-35(31)39(32)37-15-9-8-14-36(37)38/h6-9,12-27,29H,3-5,10-11H2,1-2H3
InChIKeyXFJDTOAHKCQZPS-UHFFFAOYSA-N
MW519.73 g/mol
LogP11.79
Rot. Bonds5

About N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine

N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine (PubChem CID 167182127) has the molecular formula C39H37N and a molecular weight of 519.73 g/mol. Its IUPAC name is N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine.

Molecular Properties

Compound NameN-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine
PubChem CID167182127
Molecular FormulaC39H37N
Molecular Weight519.73 g/mol
Exact Mass519.29
IUPAC NameN-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine
SMILESCC(C)c1ccc(N(c2ccc(C3CCCCC3)cc2)c2cc3ccc4ccccc4c3c3ccccc23)cc1
InChIInChI=1S/C39H37N/c1-27(2)28-18-22-33(23-19-28)40(34-24-20-30(21-25-34)29-10-4-3-5-11-29)38-26-32-17-16-31-12-6-7-13-35(31)39(32)37-15-9-8-14-36(37)38/h6-9,12-27,29H,3-5,10-11H2,1-2H3
InChIKeyXFJDTOAHKCQZPS-UHFFFAOYSA-N
XLogP11.79
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.73
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine?
The IUPAC name of N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine (CID 167182127) is N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine.
What is the SMILES notation for N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine?
The canonical SMILES for N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine is CC(C)c1ccc(N(c2ccc(C3CCCCC3)cc2)c2cc3ccc4ccccc4c3c3ccccc23)cc1.
What is the InChIKey of N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine?
The InChIKey is XFJDTOAHKCQZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N/c1-27(2)28-18-22-33(23-19-28)40(34-24-20-30(21-25-34)29-10-4-3-5-11-29)38-26-32-17-16-31-12-6-7-13-35(31)39(32)37-15-9-8-14-36(37)38/h6-9,12-27,29H,3-5,10-11H2,1-2H3.
What are the key properties of N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine?
N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine has a molecular weight of 519.73 g/mol, XLogP of 11.79, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine is sourced from PubChem (CID 167182127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).