5,9-dimethyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride

C31H24ClF3N2 — CID 164624059

IUPAC5,9-dimethyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride
SMILESCc1ccc2c[n+](C)c3ccc(-c4ccc5ccn(Cc6ccc(C(F)(F)F)cc6)c5c4)cc3c2c1.[Cl-]
InChIInChI=1S/C31H24F3N2.ClH/c1-20-3-6-25-19-35(2)29-12-9-23(16-28(29)27(25)15-20)24-8-7-22-13-14-36(30(22)17-24)18-21-4-10-26(11-5-21)31(32,33)34;/h3-17,19H,18H2,1-2H3;1H/q+1;/p-1
InChIKeyVHAIWZQTQGJEQB-UHFFFAOYSA-M
MW516.99 g/mol
LogP4.82
Rot. Bonds3

About 5,9-dimethyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride

5,9-dimethyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride (PubChem CID 164624059) has the molecular formula C31H24ClF3N2 and a molecular weight of 516.99 g/mol. Its IUPAC name is 5,9-dimethyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride.

Molecular Properties

Compound Name5,9-dimethyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride
PubChem CID164624059
Molecular FormulaC31H24ClF3N2
Molecular Weight516.99 g/mol
Exact Mass516.16
IUPAC Name5,9-dimethyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride
SMILESCc1ccc2c[n+](C)c3ccc(-c4ccc5ccn(Cc6ccc(C(F)(F)F)cc6)c5c4)cc3c2c1.[Cl-]
InChIInChI=1S/C31H24F3N2.ClH/c1-20-3-6-25-19-35(2)29-12-9-23(16-28(29)27(25)15-20)24-8-7-22-13-14-36(30(22)17-24)18-21-4-10-26(11-5-21)31(32,33)34;/h3-17,19H,18H2,1-2H3;1H/q+1;/p-1
InChIKeyVHAIWZQTQGJEQB-UHFFFAOYSA-M
XLogP4.82
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.99
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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5-Fluoro-1-(4-fluoro-phenyl)-3-(1-methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 15006441

Frequently Asked Questions

What is the IUPAC name of 5,9-dimethyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride?
The IUPAC name of 5,9-dimethyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride (CID 164624059) is 5,9-dimethyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride.
What is the SMILES notation for 5,9-dimethyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride?
The canonical SMILES for 5,9-dimethyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride is Cc1ccc2c[n+](C)c3ccc(-c4ccc5ccn(Cc6ccc(C(F)(F)F)cc6)c5c4)cc3c2c1.[Cl-].
What is the InChIKey of 5,9-dimethyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride?
The InChIKey is VHAIWZQTQGJEQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H24F3N2.ClH/c1-20-3-6-25-19-35(2)29-12-9-23(16-28(29)27(25)15-20)24-8-7-22-13-14-36(30(22)17-24)18-21-4-10-26(11-5-21)31(32,33)34;/h3-17,19H,18H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 5,9-dimethyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride?
5,9-dimethyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride has a molecular weight of 516.99 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dimethyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride is sourced from PubChem (CID 164624059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).