6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline

C44H29N5 — CID 155029490

IUPAC6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4c(-c5ccccc5)n5ncc(-c6ccccc6)c5c5ccccc45)cc3)n2)cc1
InChIInChI=1S/C44H29N5/c1-5-15-30(16-6-1)38-29-45-49-40(32-17-7-2-8-18-32)39(36-23-13-14-24-37(36)41(38)49)31-25-27-35(28-26-31)44-47-42(33-19-9-3-10-20-33)46-43(48-44)34-21-11-4-12-22-34/h1-29H
InChIKeySMBDUTHJWKVZSH-UHFFFAOYSA-N
MW627.75 g/mol
LogP10.67
Rot. Bonds6

About 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline

6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 155029490) has the molecular formula C44H29N5 and a molecular weight of 627.75 g/mol. Its IUPAC name is 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
PubChem CID155029490
Molecular FormulaC44H29N5
Molecular Weight627.75 g/mol
Exact Mass627.24
IUPAC Name6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4c(-c5ccccc5)n5ncc(-c6ccccc6)c5c5ccccc45)cc3)n2)cc1
InChIInChI=1S/C44H29N5/c1-5-15-30(16-6-1)38-29-45-49-40(32-17-7-2-8-18-32)39(36-23-13-14-24-37(36)41(38)49)31-25-27-35(28-26-31)44-47-42(33-19-9-3-10-20-33)46-43(48-44)34-21-11-4-12-22-34/h1-29H
InChIKeySMBDUTHJWKVZSH-UHFFFAOYSA-N
XLogP10.67
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.75
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline (CID 155029490) is 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4c(-c5ccccc5)n5ncc(-c6ccccc6)c5c5ccccc45)cc3)n2)cc1.
What is the InChIKey of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is SMBDUTHJWKVZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N5/c1-5-15-30(16-6-1)38-29-45-49-40(32-17-7-2-8-18-32)39(36-23-13-14-24-37(36)41(38)49)31-25-27-35(28-26-31)44-47-42(33-19-9-3-10-20-33)46-43(48-44)34-21-11-4-12-22-34/h1-29H.
What are the key properties of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 627.75 g/mol, XLogP of 10.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 155029490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).