4-chloro-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylindeno[1,2-g]quinoline

C39H27ClN4 — CID 137438130

IUPAC4-chloro-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylindeno[1,2-g]quinoline
SMILESCC1(C)c2ccccc2-c2cc3c(Cl)cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)nc3cc21
InChIInChI=1S/C39H27ClN4/c1-39(2)31-19-10-9-18-28(31)29-21-30-33(40)23-34(41-35(30)22-32(29)39)26-16-11-17-27(20-26)38-43-36(24-12-5-3-6-13-24)42-37(44-38)25-14-7-4-8-15-25/h3-23H,1-2H3
InChIKeyRWWBKTOUXCZBFB-UHFFFAOYSA-N
MW587.13 g/mol
LogP10.05
Rot. Bonds4

About 4-chloro-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylindeno[1,2-g]quinoline

4-chloro-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylindeno[1,2-g]quinoline (PubChem CID 137438130) has the molecular formula C39H27ClN4 and a molecular weight of 587.13 g/mol. Its IUPAC name is 4-chloro-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylindeno[1,2-g]quinoline.

Molecular Properties

Compound Name4-chloro-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylindeno[1,2-g]quinoline
PubChem CID137438130
Molecular FormulaC39H27ClN4
Molecular Weight587.13 g/mol
Exact Mass586.19
IUPAC Name4-chloro-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylindeno[1,2-g]quinoline
SMILESCC1(C)c2ccccc2-c2cc3c(Cl)cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)nc3cc21
InChIInChI=1S/C39H27ClN4/c1-39(2)31-19-10-9-18-28(31)29-21-30-33(40)23-34(41-35(30)22-32(29)39)26-16-11-17-27(20-26)38-43-36(24-12-5-3-6-13-24)42-37(44-38)25-14-7-4-8-15-25/h3-23H,1-2H3
InChIKeyRWWBKTOUXCZBFB-UHFFFAOYSA-N
XLogP10.05
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.13
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylindeno[1,2-g]quinoline?
The IUPAC name of 4-chloro-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylindeno[1,2-g]quinoline (CID 137438130) is 4-chloro-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylindeno[1,2-g]quinoline.
What is the SMILES notation for 4-chloro-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylindeno[1,2-g]quinoline?
The canonical SMILES for 4-chloro-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylindeno[1,2-g]quinoline is CC1(C)c2ccccc2-c2cc3c(Cl)cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)nc3cc21.
What is the InChIKey of 4-chloro-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylindeno[1,2-g]quinoline?
The InChIKey is RWWBKTOUXCZBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27ClN4/c1-39(2)31-19-10-9-18-28(31)29-21-30-33(40)23-34(41-35(30)22-32(29)39)26-16-11-17-27(20-26)38-43-36(24-12-5-3-6-13-24)42-37(44-38)25-14-7-4-8-15-25/h3-23H,1-2H3.
What are the key properties of 4-chloro-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylindeno[1,2-g]quinoline?
4-chloro-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylindeno[1,2-g]quinoline has a molecular weight of 587.13 g/mol, XLogP of 10.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylindeno[1,2-g]quinoline is sourced from PubChem (CID 137438130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).