5-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole

C42H29ClN4 — CID 129127357

IUPAC5-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(Cl)cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3cc21
InChIInChI=1S/C42H29ClN4/c1-42(2)35-19-11-9-17-31(35)33-24-34-32-18-10-12-20-37(32)47(38(34)25-36(33)42)30-22-28(21-29(43)23-30)41-45-39(26-13-5-3-6-14-26)44-40(46-41)27-15-7-4-8-16-27/h3-25H,1-2H3
InChIKeyVTLTYHSWBLPACZ-UHFFFAOYSA-N
MW625.18 g/mol
LogP10.93
Rot. Bonds4

About 5-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole

5-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 129127357) has the molecular formula C42H29ClN4 and a molecular weight of 625.18 g/mol. Its IUPAC name is 5-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

Compound Name5-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
PubChem CID129127357
Molecular FormulaC42H29ClN4
Molecular Weight625.18 g/mol
Exact Mass624.21
IUPAC Name5-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(Cl)cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3cc21
InChIInChI=1S/C42H29ClN4/c1-42(2)35-19-11-9-17-31(35)33-24-34-32-18-10-12-20-37(32)47(38(34)25-36(33)42)30-22-28(21-29(43)23-30)41-45-39(26-13-5-3-6-14-26)44-40(46-41)27-15-7-4-8-16-27/h3-25H,1-2H3
InChIKeyVTLTYHSWBLPACZ-UHFFFAOYSA-N
XLogP10.93
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.18
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
The IUPAC name of 5-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole (CID 129127357) is 5-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole.
What is the SMILES notation for 5-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
The canonical SMILES for 5-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(Cl)cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3cc21.
What is the InChIKey of 5-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
The InChIKey is VTLTYHSWBLPACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29ClN4/c1-42(2)35-19-11-9-17-31(35)33-24-34-32-18-10-12-20-37(32)47(38(34)25-36(33)42)30-22-28(21-29(43)23-30)41-45-39(26-13-5-3-6-14-26)44-40(46-41)27-15-7-4-8-16-27/h3-25H,1-2H3.
What are the key properties of 5-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
5-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 625.18 g/mol, XLogP of 10.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 129127357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).