9-[4-(2,6-diphenyl-2,3-dihydropyridin-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-3,4-dihydrocarbazole

C37H29N5 — CID 70809922

IUPAC9-[4-(2,6-diphenyl-2,3-dihydropyridin-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-3,4-dihydrocarbazole
SMILESC1=Cc2c(c3ccccc3n2-c2nnc(-c3ccccc3)n2C2=CC(c3ccccc3)=NC(c3ccccc3)C2)CC1
InChIInChI=1S/C37H29N5/c1-4-14-26(15-5-1)32-24-29(25-33(38-32)27-16-6-2-7-17-27)41-36(28-18-8-3-9-19-28)39-40-37(41)42-34-22-12-10-20-30(34)31-21-11-13-23-35(31)42/h1-10,12-20,22-24,33H,11,21,25H2
InChIKeyJAUJOPNOVGNPGK-UHFFFAOYSA-N
MW543.67 g/mol
LogP8.32
Rot. Bonds5

About 9-[4-(2,6-diphenyl-2,3-dihydropyridin-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-3,4-dihydrocarbazole

9-[4-(2,6-diphenyl-2,3-dihydropyridin-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-3,4-dihydrocarbazole (PubChem CID 70809922) has the molecular formula C37H29N5 and a molecular weight of 543.67 g/mol. Its IUPAC name is 9-[4-(2,6-diphenyl-2,3-dihydropyridin-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-3,4-dihydrocarbazole.

Molecular Properties

Compound Name9-[4-(2,6-diphenyl-2,3-dihydropyridin-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-3,4-dihydrocarbazole
PubChem CID70809922
Molecular FormulaC37H29N5
Molecular Weight543.67 g/mol
Exact Mass543.24
IUPAC Name9-[4-(2,6-diphenyl-2,3-dihydropyridin-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-3,4-dihydrocarbazole
SMILESC1=Cc2c(c3ccccc3n2-c2nnc(-c3ccccc3)n2C2=CC(c3ccccc3)=NC(c3ccccc3)C2)CC1
InChIInChI=1S/C37H29N5/c1-4-14-26(15-5-1)32-24-29(25-33(38-32)27-16-6-2-7-17-27)41-36(28-18-8-3-9-19-28)39-40-37(41)42-34-22-12-10-20-30(34)31-21-11-13-23-35(31)42/h1-10,12-20,22-24,33H,11,21,25H2
InChIKeyJAUJOPNOVGNPGK-UHFFFAOYSA-N
XLogP8.32
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,6-diphenyl-2,3-dihydropyridin-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-3,4-dihydrocarbazole?
The IUPAC name of 9-[4-(2,6-diphenyl-2,3-dihydropyridin-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-3,4-dihydrocarbazole (CID 70809922) is 9-[4-(2,6-diphenyl-2,3-dihydropyridin-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-3,4-dihydrocarbazole.
What is the SMILES notation for 9-[4-(2,6-diphenyl-2,3-dihydropyridin-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-3,4-dihydrocarbazole?
The canonical SMILES for 9-[4-(2,6-diphenyl-2,3-dihydropyridin-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-3,4-dihydrocarbazole is C1=Cc2c(c3ccccc3n2-c2nnc(-c3ccccc3)n2C2=CC(c3ccccc3)=NC(c3ccccc3)C2)CC1.
What is the InChIKey of 9-[4-(2,6-diphenyl-2,3-dihydropyridin-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-3,4-dihydrocarbazole?
The InChIKey is JAUJOPNOVGNPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N5/c1-4-14-26(15-5-1)32-24-29(25-33(38-32)27-16-6-2-7-17-27)41-36(28-18-8-3-9-19-28)39-40-37(41)42-34-22-12-10-20-30(34)31-21-11-13-23-35(31)42/h1-10,12-20,22-24,33H,11,21,25H2.
What are the key properties of 9-[4-(2,6-diphenyl-2,3-dihydropyridin-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-3,4-dihydrocarbazole?
9-[4-(2,6-diphenyl-2,3-dihydropyridin-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-3,4-dihydrocarbazole has a molecular weight of 543.67 g/mol, XLogP of 8.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2,6-diphenyl-2,3-dihydropyridin-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-3,4-dihydrocarbazole is sourced from PubChem (CID 70809922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).