6-methyl-3-[4-methyl-3-(2-methylphenyl)phenyl]phenanthridine;toluene

C35H31N — CID 145078943

IUPAC6-methyl-3-[4-methyl-3-(2-methylphenyl)phenyl]phenanthridine;toluene
SMILESCc1ccccc1.Cc1ccccc1-c1cc(-c2ccc3c(c2)nc(C)c2ccccc23)ccc1C
InChIInChI=1S/C28H23N.C7H8/c1-18-8-4-5-9-23(18)27-16-21(13-12-19(27)2)22-14-15-26-25-11-7-6-10-24(25)20(3)29-28(26)17-22;1-7-5-3-2-4-6-7/h4-17H,1-3H3;2-6H,1H3
InChIKeyLELXJIHAQHWXOL-UHFFFAOYSA-N
MW465.64 g/mol
LogP9.64
Rot. Bonds2

About 6-methyl-3-[4-methyl-3-(2-methylphenyl)phenyl]phenanthridine;toluene

6-methyl-3-[4-methyl-3-(2-methylphenyl)phenyl]phenanthridine;toluene (PubChem CID 145078943) has the molecular formula C35H31N and a molecular weight of 465.64 g/mol. Its IUPAC name is 6-methyl-3-[4-methyl-3-(2-methylphenyl)phenyl]phenanthridine;toluene.

Molecular Properties

Compound Name6-methyl-3-[4-methyl-3-(2-methylphenyl)phenyl]phenanthridine;toluene
PubChem CID145078943
Molecular FormulaC35H31N
Molecular Weight465.64 g/mol
Exact Mass465.25
IUPAC Name6-methyl-3-[4-methyl-3-(2-methylphenyl)phenyl]phenanthridine;toluene
SMILESCc1ccccc1.Cc1ccccc1-c1cc(-c2ccc3c(c2)nc(C)c2ccccc23)ccc1C
InChIInChI=1S/C28H23N.C7H8/c1-18-8-4-5-9-23(18)27-16-21(13-12-19(27)2)22-14-15-26-25-11-7-6-10-24(25)20(3)29-28(26)17-22;1-7-5-3-2-4-6-7/h4-17H,1-3H3;2-6H,1H3
InChIKeyLELXJIHAQHWXOL-UHFFFAOYSA-N
XLogP9.64
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 59.64
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 6-methyl-3-[4-methyl-3-(2-methylphenyl)phenyl]phenanthridine;toluene?
The IUPAC name of 6-methyl-3-[4-methyl-3-(2-methylphenyl)phenyl]phenanthridine;toluene (CID 145078943) is 6-methyl-3-[4-methyl-3-(2-methylphenyl)phenyl]phenanthridine;toluene.
What is the SMILES notation for 6-methyl-3-[4-methyl-3-(2-methylphenyl)phenyl]phenanthridine;toluene?
The canonical SMILES for 6-methyl-3-[4-methyl-3-(2-methylphenyl)phenyl]phenanthridine;toluene is Cc1ccccc1.Cc1ccccc1-c1cc(-c2ccc3c(c2)nc(C)c2ccccc23)ccc1C.
What is the InChIKey of 6-methyl-3-[4-methyl-3-(2-methylphenyl)phenyl]phenanthridine;toluene?
The InChIKey is LELXJIHAQHWXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N.C7H8/c1-18-8-4-5-9-23(18)27-16-21(13-12-19(27)2)22-14-15-26-25-11-7-6-10-24(25)20(3)29-28(26)17-22;1-7-5-3-2-4-6-7/h4-17H,1-3H3;2-6H,1H3.
What are the key properties of 6-methyl-3-[4-methyl-3-(2-methylphenyl)phenyl]phenanthridine;toluene?
6-methyl-3-[4-methyl-3-(2-methylphenyl)phenyl]phenanthridine;toluene has a molecular weight of 465.64 g/mol, XLogP of 9.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[4-methyl-3-(2-methylphenyl)phenyl]phenanthridine;toluene is sourced from PubChem (CID 145078943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).