1-[4-[2,6-dimethyl-4-(4-pyrido[3,4-b]indol-9-ylphenyl)phenyl]phenyl]-2,2,2-trifluoroethanone

C33H23F3N2O — CID 130352880

IUPAC1-[4-[2,6-dimethyl-4-(4-pyrido[3,4-b]indol-9-ylphenyl)phenyl]phenyl]-2,2,2-trifluoroethanone
SMILESCc1cc(-c2ccc(-n3c4ccccc4c4ccncc43)cc2)cc(C)c1-c1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C33H23F3N2O/c1-20-17-25(18-21(2)31(20)23-7-9-24(10-8-23)32(39)33(34,35)36)22-11-13-26(14-12-22)38-29-6-4-3-5-27(29)28-15-16-37-19-30(28)38/h3-19H,1-2H3
InChIKeyQKLQIPVKEIISFE-UHFFFAOYSA-N
MW520.55 g/mol
LogP8.87
Rot. Bonds4

About 1-[4-[2,6-dimethyl-4-(4-pyrido[3,4-b]indol-9-ylphenyl)phenyl]phenyl]-2,2,2-trifluoroethanone

1-[4-[2,6-dimethyl-4-(4-pyrido[3,4-b]indol-9-ylphenyl)phenyl]phenyl]-2,2,2-trifluoroethanone (PubChem CID 130352880) has the molecular formula C33H23F3N2O and a molecular weight of 520.55 g/mol. Its IUPAC name is 1-[4-[2,6-dimethyl-4-(4-pyrido[3,4-b]indol-9-ylphenyl)phenyl]phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[2,6-dimethyl-4-(4-pyrido[3,4-b]indol-9-ylphenyl)phenyl]phenyl]-2,2,2-trifluoroethanone
PubChem CID130352880
Molecular FormulaC33H23F3N2O
Molecular Weight520.55 g/mol
Exact Mass520.18
IUPAC Name1-[4-[2,6-dimethyl-4-(4-pyrido[3,4-b]indol-9-ylphenyl)phenyl]phenyl]-2,2,2-trifluoroethanone
SMILESCc1cc(-c2ccc(-n3c4ccccc4c4ccncc43)cc2)cc(C)c1-c1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C33H23F3N2O/c1-20-17-25(18-21(2)31(20)23-7-9-24(10-8-23)32(39)33(34,35)36)22-11-13-26(14-12-22)38-29-6-4-3-5-27(29)28-15-16-37-19-30(28)38/h3-19H,1-2H3
InChIKeyQKLQIPVKEIISFE-UHFFFAOYSA-N
XLogP8.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,6-dimethyl-4-(4-pyrido[3,4-b]indol-9-ylphenyl)phenyl]phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[2,6-dimethyl-4-(4-pyrido[3,4-b]indol-9-ylphenyl)phenyl]phenyl]-2,2,2-trifluoroethanone (CID 130352880) is 1-[4-[2,6-dimethyl-4-(4-pyrido[3,4-b]indol-9-ylphenyl)phenyl]phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[2,6-dimethyl-4-(4-pyrido[3,4-b]indol-9-ylphenyl)phenyl]phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[2,6-dimethyl-4-(4-pyrido[3,4-b]indol-9-ylphenyl)phenyl]phenyl]-2,2,2-trifluoroethanone is Cc1cc(-c2ccc(-n3c4ccccc4c4ccncc43)cc2)cc(C)c1-c1ccc(C(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[2,6-dimethyl-4-(4-pyrido[3,4-b]indol-9-ylphenyl)phenyl]phenyl]-2,2,2-trifluoroethanone?
The InChIKey is QKLQIPVKEIISFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F3N2O/c1-20-17-25(18-21(2)31(20)23-7-9-24(10-8-23)32(39)33(34,35)36)22-11-13-26(14-12-22)38-29-6-4-3-5-27(29)28-15-16-37-19-30(28)38/h3-19H,1-2H3.
What are the key properties of 1-[4-[2,6-dimethyl-4-(4-pyrido[3,4-b]indol-9-ylphenyl)phenyl]phenyl]-2,2,2-trifluoroethanone?
1-[4-[2,6-dimethyl-4-(4-pyrido[3,4-b]indol-9-ylphenyl)phenyl]phenyl]-2,2,2-trifluoroethanone has a molecular weight of 520.55 g/mol, XLogP of 8.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,6-dimethyl-4-(4-pyrido[3,4-b]indol-9-ylphenyl)phenyl]phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 130352880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).