9-[3-[4-(5-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole

C57H39N5 — CID 163561990

About 9-[3-[4-(5-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole

9-[3-[4-(5-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 163561990) has the molecular formula C57H39N5 and a molecular weight of 793.97 g/mol. Its IUPAC name is 9-[3-[4-(5-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[3-[4-(5-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
• PubChem CID: 163561990
• Molecular Formula: C57H39N5
• Molecular Weight: 793.97 g/mol
• Exact Mass: 793.32
• IUPAC Name: 9-[3-[4-(5-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
• SMILES: C1=C(c2nc(-c3ccc(-c4cccc(-c5ccccc5)c4)cc3)nc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n2)C=C(n2c3ccccc3c3ccccc32)CC1
• InChI: InChI=1S/C57H39N5/c1-2-15-38(16-3-1)41-17-12-18-42(35-41)39-31-33-40(34-32-39)55-58-56(43-19-13-21-45(36-43)61-51-27-8-4-23-47(51)48-24-5-9-28-52(48)61)60-57(59-55)44-20-14-22-46(37-44)62-53-29-10-6-25-49(53)50-26-7-11-30-54(50)62/h1-13,15-21,23-37H,14,22H2
• InChIKey: FRZIXVZEKLVVSR-UHFFFAOYSA-N
• XLogP: 14.46
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.97
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-[3-[4-(5-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole (CID 163561990) is 9-[3-[4-(5-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole.

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

The canonical SMILES for 9-[3-[4-(5-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole is C1=C(c2nc(-c3ccc(-c4cccc(-c5ccccc5)c4)cc3)nc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n2)C=C(n2c3ccccc3c3ccccc32)CC1.

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

The InChIKey is FRZIXVZEKLVVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39N5/c1-2-15-38(16-3-1)41-17-12-18-42(35-41)39-31-33-40(34-32-39)55-58-56(43-19-13-21-45(36-43)61-51-27-8-4-23-47(51)48-24-5-9-28-52(48)61)60-57(59-55)44-20-14-22-46(37-44)62-53-29-10-6-25-49(53)50-26-7-11-30-54(50)62/h1-13,15-21,23-37H,14,22H2.

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

9-[3-[4-(5-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole has a molecular weight of 793.97 g/mol, XLogP of 14.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4-(5-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 163561990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).