9-[3-[5-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]carbazole

C49H34N4 — CID 137381314

About 9-[3-[5-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]carbazole

9-[3-[5-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]carbazole (PubChem CID 137381314) has the molecular formula C49H34N4 and a molecular weight of 678.84 g/mol. Its IUPAC name is 9-[3-[5-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[3-[5-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]carbazole
• PubChem CID: 137381314
• Molecular Formula: C49H34N4
• Molecular Weight: 678.84 g/mol
• Exact Mass: 678.28
• IUPAC Name: 9-[3-[5-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]carbazole
• SMILES: C1=CC(c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5cc(-c6cccc(-n7c8ccccc8c8ccccc87)c6)ccc45)cc3)n2)=CCC1
• InChI: InChI=1S/C49H34N4/c1-3-13-34(14-4-1)47-50-48(35-15-5-2-6-16-35)52-49(51-47)36-27-25-33(26-28-36)41-22-12-18-39-31-38(29-30-42(39)41)37-17-11-19-40(32-37)53-45-23-9-7-20-43(45)44-21-8-10-24-46(44)53/h1,3-5,7-32H,2,6H2
• InChIKey: HPIJEZOMDFQMED-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.84
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[3-[5-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]carbazole?

The IUPAC name of 9-[3-[5-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]carbazole (CID 137381314) is 9-[3-[5-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]carbazole.

What is the SMILES notation for 9-[3-[5-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]carbazole?

The canonical SMILES for 9-[3-[5-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]carbazole is C1=CC(c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5cc(-c6cccc(-n7c8ccccc8c8ccccc87)c6)ccc45)cc3)n2)=CCC1.

What is the InChIKey of 9-[3-[5-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]carbazole?

The InChIKey is HPIJEZOMDFQMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N4/c1-3-13-34(14-4-1)47-50-48(35-15-5-2-6-16-35)52-49(51-47)36-27-25-33(26-28-36)41-22-12-18-39-31-38(29-30-42(39)41)37-17-11-19-40(32-37)53-45-23-9-7-20-43(45)44-21-8-10-24-46(44)53/h1,3-5,7-32H,2,6H2.

What are the key properties of 9-[3-[5-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]carbazole?

9-[3-[5-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]carbazole has a molecular weight of 678.84 g/mol, XLogP of 12.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[5-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]carbazole is sourced from PubChem (CID 137381314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).