7,12-dicyclohexylbenzo[j]phenanthridine

C29H31N — CID 59183915

IUPAC7,12-dicyclohexylbenzo[j]phenanthridine
SMILESc1ccc2c(c1)ncc1c(C3CCCCC3)c3ccccc3c(C3CCCCC3)c12
InChIInChI=1S/C29H31N/c1-3-11-20(12-4-1)27-22-15-7-8-16-23(22)28(21-13-5-2-6-14-21)29-24-17-9-10-18-26(24)30-19-25(27)29/h7-10,15-21H,1-6,11-14H2
InChIKeyRERJTRKCJQIDCH-UHFFFAOYSA-N
MW393.57 g/mol
LogP8.64
Rot. Bonds2

About 7,12-dicyclohexylbenzo[j]phenanthridine

7,12-dicyclohexylbenzo[j]phenanthridine (PubChem CID 59183915) has the molecular formula C29H31N and a molecular weight of 393.57 g/mol. Its IUPAC name is 7,12-dicyclohexylbenzo[j]phenanthridine.

Molecular Properties

Compound Name7,12-dicyclohexylbenzo[j]phenanthridine
PubChem CID59183915
Molecular FormulaC29H31N
Molecular Weight393.57 g/mol
Exact Mass393.25
IUPAC Name7,12-dicyclohexylbenzo[j]phenanthridine
SMILESc1ccc2c(c1)ncc1c(C3CCCCC3)c3ccccc3c(C3CCCCC3)c12
InChIInChI=1S/C29H31N/c1-3-11-20(12-4-1)27-22-15-7-8-16-23(22)28(21-13-5-2-6-14-21)29-24-17-9-10-18-26(24)30-19-25(27)29/h7-10,15-21H,1-6,11-14H2
InChIKeyRERJTRKCJQIDCH-UHFFFAOYSA-N
XLogP8.64
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,12-dicyclohexylbenzo[j]phenanthridine?
The IUPAC name of 7,12-dicyclohexylbenzo[j]phenanthridine (CID 59183915) is 7,12-dicyclohexylbenzo[j]phenanthridine.
What is the SMILES notation for 7,12-dicyclohexylbenzo[j]phenanthridine?
The canonical SMILES for 7,12-dicyclohexylbenzo[j]phenanthridine is c1ccc2c(c1)ncc1c(C3CCCCC3)c3ccccc3c(C3CCCCC3)c12.
What is the InChIKey of 7,12-dicyclohexylbenzo[j]phenanthridine?
The InChIKey is RERJTRKCJQIDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N/c1-3-11-20(12-4-1)27-22-15-7-8-16-23(22)28(21-13-5-2-6-14-21)29-24-17-9-10-18-26(24)30-19-25(27)29/h7-10,15-21H,1-6,11-14H2.
What are the key properties of 7,12-dicyclohexylbenzo[j]phenanthridine?
7,12-dicyclohexylbenzo[j]phenanthridine has a molecular weight of 393.57 g/mol, XLogP of 8.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-dicyclohexylbenzo[j]phenanthridine is sourced from PubChem (CID 59183915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).