3,8-dimethyl-6-[3-[(E)-2-phenylethenyl]phenyl]phenanthridine

C29H23N — CID 58281982

IUPAC3,8-dimethyl-6-[3-[(E)-2-phenylethenyl]phenyl]phenanthridine
SMILESCc1ccc2c(c1)nc(-c1cccc(/C=C/c3ccccc3)c1)c1cc(C)ccc12
InChIInChI=1S/C29H23N/c1-20-11-15-25-26-16-12-21(2)18-28(26)30-29(27(25)17-20)24-10-6-9-23(19-24)14-13-22-7-4-3-5-8-22/h3-19H,1-2H3/b14-13+
InChIKeyWJARKFFHRTUWST-BUHFOSPRSA-N
MW385.51 g/mol
LogP7.84
Rot. Bonds3

About 3,8-dimethyl-6-[3-[(E)-2-phenylethenyl]phenyl]phenanthridine

3,8-dimethyl-6-[3-[(E)-2-phenylethenyl]phenyl]phenanthridine (PubChem CID 58281982) has the molecular formula C29H23N and a molecular weight of 385.51 g/mol. Its IUPAC name is 3,8-dimethyl-6-[3-[(E)-2-phenylethenyl]phenyl]phenanthridine.

Molecular Properties

Compound Name3,8-dimethyl-6-[3-[(E)-2-phenylethenyl]phenyl]phenanthridine
PubChem CID58281982
Molecular FormulaC29H23N
Molecular Weight385.51 g/mol
Exact Mass385.18
IUPAC Name3,8-dimethyl-6-[3-[(E)-2-phenylethenyl]phenyl]phenanthridine
SMILESCc1ccc2c(c1)nc(-c1cccc(/C=C/c3ccccc3)c1)c1cc(C)ccc12
InChIInChI=1S/C29H23N/c1-20-11-15-25-26-16-12-21(2)18-28(26)30-29(27(25)17-20)24-10-6-9-23(19-24)14-13-22-7-4-3-5-8-22/h3-19H,1-2H3/b14-13+
InChIKeyWJARKFFHRTUWST-BUHFOSPRSA-N
XLogP7.84
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-6-[3-[(E)-2-phenylethenyl]phenyl]phenanthridine?
The IUPAC name of 3,8-dimethyl-6-[3-[(E)-2-phenylethenyl]phenyl]phenanthridine (CID 58281982) is 3,8-dimethyl-6-[3-[(E)-2-phenylethenyl]phenyl]phenanthridine.
What is the SMILES notation for 3,8-dimethyl-6-[3-[(E)-2-phenylethenyl]phenyl]phenanthridine?
The canonical SMILES for 3,8-dimethyl-6-[3-[(E)-2-phenylethenyl]phenyl]phenanthridine is Cc1ccc2c(c1)nc(-c1cccc(/C=C/c3ccccc3)c1)c1cc(C)ccc12.
What is the InChIKey of 3,8-dimethyl-6-[3-[(E)-2-phenylethenyl]phenyl]phenanthridine?
The InChIKey is WJARKFFHRTUWST-BUHFOSPRSA-N. The full InChI is InChI=1S/C29H23N/c1-20-11-15-25-26-16-12-21(2)18-28(26)30-29(27(25)17-20)24-10-6-9-23(19-24)14-13-22-7-4-3-5-8-22/h3-19H,1-2H3/b14-13+.
What are the key properties of 3,8-dimethyl-6-[3-[(E)-2-phenylethenyl]phenyl]phenanthridine?
3,8-dimethyl-6-[3-[(E)-2-phenylethenyl]phenyl]phenanthridine has a molecular weight of 385.51 g/mol, XLogP of 7.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-6-[3-[(E)-2-phenylethenyl]phenyl]phenanthridine is sourced from PubChem (CID 58281982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).