9-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole

C33H18F4N4 — CID 58750683

IUPAC9-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole
SMILESFc1c(F)c(-n2c3ccccc3c3ccncc32)c(F)c(F)c1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C33H18F4N4/c34-28-27(24-17-23(19-9-3-1-4-10-19)39-33(40-24)20-11-5-2-6-12-20)29(35)31(37)32(30(28)36)41-25-14-8-7-13-21(25)22-15-16-38-18-26(22)41/h1-18H
InChIKeyYEUMASNTDFRNQY-UHFFFAOYSA-N
MW546.53 g/mol
LogP8.53
Rot. Bonds4

About 9-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole

9-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole (PubChem CID 58750683) has the molecular formula C33H18F4N4 and a molecular weight of 546.53 g/mol. Its IUPAC name is 9-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole
PubChem CID58750683
Molecular FormulaC33H18F4N4
Molecular Weight546.53 g/mol
Exact Mass546.15
IUPAC Name9-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole
SMILESFc1c(F)c(-n2c3ccccc3c3ccncc32)c(F)c(F)c1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C33H18F4N4/c34-28-27(24-17-23(19-9-3-1-4-10-19)39-33(40-24)20-11-5-2-6-12-20)29(35)31(37)32(30(28)36)41-25-14-8-7-13-21(25)22-15-16-38-18-26(22)41/h1-18H
InChIKeyYEUMASNTDFRNQY-UHFFFAOYSA-N
XLogP8.53
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 9-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole?
The IUPAC name of 9-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole (CID 58750683) is 9-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole.
What is the SMILES notation for 9-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole?
The canonical SMILES for 9-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole is Fc1c(F)c(-n2c3ccccc3c3ccncc32)c(F)c(F)c1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 9-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole?
The InChIKey is YEUMASNTDFRNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18F4N4/c34-28-27(24-17-23(19-9-3-1-4-10-19)39-33(40-24)20-11-5-2-6-12-20)29(35)31(37)32(30(28)36)41-25-14-8-7-13-21(25)22-15-16-38-18-26(22)41/h1-18H.
What are the key properties of 9-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole?
9-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole has a molecular weight of 546.53 g/mol, XLogP of 8.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole is sourced from PubChem (CID 58750683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).