3-[2,6-bis(4,4-dimethylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine

C37H38N2 — CID 59365979

IUPAC3-[2,6-bis(4,4-dimethylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine
SMILESCC1(C)CC=C(c2cccc(C3=CCC(C)(C)CC3)c2-c2cnc3c4ccccc4c4ccccc4n23)CC1
InChIInChI=1S/C37H38N2/c1-36(2)20-16-25(17-21-36)27-13-9-14-28(26-18-22-37(3,4)23-19-26)34(27)33-24-38-35-31-12-6-5-10-29(31)30-11-7-8-15-32(30)39(33)35/h5-16,18,24H,17,19-23H2,1-4H3
InChIKeyYPVXGLHEFKRFSS-UHFFFAOYSA-N
MW510.73 g/mol
LogP10.49
Rot. Bonds3

About 3-[2,6-bis(4,4-dimethylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine

3-[2,6-bis(4,4-dimethylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine (PubChem CID 59365979) has the molecular formula C37H38N2 and a molecular weight of 510.73 g/mol. Its IUPAC name is 3-[2,6-bis(4,4-dimethylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine.

Molecular Properties

Compound Name3-[2,6-bis(4,4-dimethylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine
PubChem CID59365979
Molecular FormulaC37H38N2
Molecular Weight510.73 g/mol
Exact Mass510.30
IUPAC Name3-[2,6-bis(4,4-dimethylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine
SMILESCC1(C)CC=C(c2cccc(C3=CCC(C)(C)CC3)c2-c2cnc3c4ccccc4c4ccccc4n23)CC1
InChIInChI=1S/C37H38N2/c1-36(2)20-16-25(17-21-36)27-13-9-14-28(26-18-22-37(3,4)23-19-26)34(27)33-24-38-35-31-12-6-5-10-29(31)30-11-7-8-15-32(30)39(33)35/h5-16,18,24H,17,19-23H2,1-4H3
InChIKeyYPVXGLHEFKRFSS-UHFFFAOYSA-N
XLogP10.49
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.73
LogP ≤ 510.49
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 3-[2,6-bis(4,4-dimethylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine?
The IUPAC name of 3-[2,6-bis(4,4-dimethylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine (CID 59365979) is 3-[2,6-bis(4,4-dimethylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine.
What is the SMILES notation for 3-[2,6-bis(4,4-dimethylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine?
The canonical SMILES for 3-[2,6-bis(4,4-dimethylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine is CC1(C)CC=C(c2cccc(C3=CCC(C)(C)CC3)c2-c2cnc3c4ccccc4c4ccccc4n23)CC1.
What is the InChIKey of 3-[2,6-bis(4,4-dimethylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine?
The InChIKey is YPVXGLHEFKRFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2/c1-36(2)20-16-25(17-21-36)27-13-9-14-28(26-18-22-37(3,4)23-19-26)34(27)33-24-38-35-31-12-6-5-10-29(31)30-11-7-8-15-32(30)39(33)35/h5-16,18,24H,17,19-23H2,1-4H3.
What are the key properties of 3-[2,6-bis(4,4-dimethylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine?
3-[2,6-bis(4,4-dimethylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine has a molecular weight of 510.73 g/mol, XLogP of 10.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(4,4-dimethylcyclohexen-1-yl)phenyl]imidazo[1,2-f]phenanthridine is sourced from PubChem (CID 59365979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).