9-[10-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,4-dihydroanthracen-9-yl]carbazole

C47H34N4 — CID 145055582

About 9-[10-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,4-dihydroanthracen-9-yl]carbazole

9-[10-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,4-dihydroanthracen-9-yl]carbazole (PubChem CID 145055582) has the molecular formula C47H34N4 and a molecular weight of 654.82 g/mol. Its IUPAC name is 9-[10-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,4-dihydroanthracen-9-yl]carbazole.

Molecular Properties

• Compound Name: 9-[10-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,4-dihydroanthracen-9-yl]carbazole
• PubChem CID: 145055582
• Molecular Formula: C47H34N4
• Molecular Weight: 654.82 g/mol
• Exact Mass: 654.28
• IUPAC Name: 9-[10-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,4-dihydroanthracen-9-yl]carbazole
• SMILES: C1=CC(c2nc(-c3ccccc3)nc(-c3ccc(-c4c5c(c(-n6c7ccccc7c7ccccc76)c6ccccc46)CC=CC5)cc3)n2)=CCC1
• InChI: InChI=1S/C47H34N4/c1-3-15-32(16-4-1)45-48-46(33-17-5-2-6-18-33)50-47(49-45)34-29-27-31(28-30-34)43-37-21-7-9-23-39(37)44(40-24-10-8-22-38(40)43)51-41-25-13-11-19-35(41)36-20-12-14-26-42(36)51/h1,3-5,7-21,23,25-30H,2,6,22,24H2
• InChIKey: RWQAIDBHHXKDTN-UHFFFAOYSA-N
• XLogP: 11.51
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.82
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[10-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,4-dihydroanthracen-9-yl]carbazole?

The IUPAC name of 9-[10-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,4-dihydroanthracen-9-yl]carbazole (CID 145055582) is 9-[10-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,4-dihydroanthracen-9-yl]carbazole.

What is the SMILES notation for 9-[10-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,4-dihydroanthracen-9-yl]carbazole?

The canonical SMILES for 9-[10-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,4-dihydroanthracen-9-yl]carbazole is C1=CC(c2nc(-c3ccccc3)nc(-c3ccc(-c4c5c(c(-n6c7ccccc7c7ccccc76)c6ccccc46)CC=CC5)cc3)n2)=CCC1.

What is the InChIKey of 9-[10-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,4-dihydroanthracen-9-yl]carbazole?

The InChIKey is RWQAIDBHHXKDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N4/c1-3-15-32(16-4-1)45-48-46(33-17-5-2-6-18-33)50-47(49-45)34-29-27-31(28-30-34)43-37-21-7-9-23-39(37)44(40-24-10-8-22-38(40)43)51-41-25-13-11-19-35(41)36-20-12-14-26-42(36)51/h1,3-5,7-21,23,25-30H,2,6,22,24H2.

What are the key properties of 9-[10-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,4-dihydroanthracen-9-yl]carbazole?

9-[10-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,4-dihydroanthracen-9-yl]carbazole has a molecular weight of 654.82 g/mol, XLogP of 11.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[10-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,4-dihydroanthracen-9-yl]carbazole is sourced from PubChem (CID 145055582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).