9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-isocyanophenyl)carbazole

C76H47N7 — CID 162160384

About 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-isocyanophenyl)carbazole

9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-isocyanophenyl)carbazole (PubChem CID 162160384) has the molecular formula C76H47N7 and a molecular weight of 1058.26 g/mol. Its IUPAC name is 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-isocyanophenyl)carbazole.

Molecular Properties

• Compound Name: 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-isocyanophenyl)carbazole
• PubChem CID: 162160384
• Molecular Formula: C76H47N7
• Molecular Weight: 1058.26 g/mol
• Exact Mass: 1057.39
• IUPAC Name: 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-isocyanophenyl)carbazole
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cccc(-n3c4ccccc4c4ccccc43)c2)c1
• InChI: InChI=1S/C76H47N7/c1-77-56-28-18-25-51(43-56)52-41-42-72-66(46-52)63-35-12-17-40-71(63)83(72)73-64(53-26-19-29-57(44-53)81-67-36-13-8-31-59(67)60-32-9-14-37-68(60)81)47-55(76-79-74(49-21-4-2-5-22-49)78-75(80-76)50-23-6-3-7-24-50)48-65(73)54-27-20-30-58(45-54)82-69-38-15-10-33-61(69)62-34-11-16-39-70(62)82/h2-48H
• InChIKey: YFKBPSATPWQKAK-UHFFFAOYSA-N
• XLogP: 19.72
• TPSA: 57.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.26
LogP ≤ 5	19.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-isocyanophenyl)carbazole?

The IUPAC name of 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-isocyanophenyl)carbazole (CID 162160384) is 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-isocyanophenyl)carbazole.

What is the SMILES notation for 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-isocyanophenyl)carbazole?

The canonical SMILES for 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-isocyanophenyl)carbazole is [C-]#[N+]c1cccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cccc(-n3c4ccccc4c4ccccc43)c2)c1.

What is the InChIKey of 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-isocyanophenyl)carbazole?

The InChIKey is YFKBPSATPWQKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H47N7/c1-77-56-28-18-25-51(43-56)52-41-42-72-66(46-52)63-35-12-17-40-71(63)83(72)73-64(53-26-19-29-57(44-53)81-67-36-13-8-31-59(67)60-32-9-14-37-68(60)81)47-55(76-79-74(49-21-4-2-5-22-49)78-75(80-76)50-23-6-3-7-24-50)48-65(73)54-27-20-30-58(45-54)82-69-38-15-10-33-61(69)62-34-11-16-39-70(62)82/h2-48H.

What are the key properties of 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-isocyanophenyl)carbazole?

9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-isocyanophenyl)carbazole has a molecular weight of 1058.26 g/mol, XLogP of 19.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-isocyanophenyl)carbazole is sourced from PubChem (CID 162160384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).