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

C89H55N11 — CID 158442826

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

9-[4-[2,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5,6-tri(carbazol-9-yl)-3-pyridinyl]carbazole (PubChem CID 158442826) has the molecular formula C89H55N11 and a molecular weight of 1278.50 g/mol. Its IUPAC name is 9-[4-[2,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5,6-tri(carbazol-9-yl)-3-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[2,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5,6-tri(carbazol-9-yl)-3-pyridinyl]carbazole
• PubChem CID: 158442826
• Molecular Formula: C89H55N11
• Molecular Weight: 1278.50 g/mol
• Exact Mass: 1277.46
• IUPAC Name: 9-[4-[2,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5,6-tri(carbazol-9-yl)-3-pyridinyl]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4c(-n5c6ccccc6c6ccccc65)c(-n5c6ccccc6c6ccccc65)nc(-n5c6ccccc6c6ccccc65)c4-n4c5ccccc5c5ccccc54)c3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)n2)cc1
• InChI: InChI=1S/C89H55N11/c1-5-30-56(31-6-1)82-90-83(57-32-7-2-8-33-57)93-86(92-82)69-47-29-46-68(78(69)87-94-84(58-34-9-3-10-35-58)91-85(95-87)59-36-11-4-12-37-59)79-80(97-70-48-21-13-38-60(70)61-39-14-22-49-71(61)97)88(99-74-52-25-17-42-64(74)65-43-18-26-53-75(65)99)96-89(100-76-54-27-19-44-66(76)67-45-20-28-55-77(67)100)81(79)98-72-50-23-15-40-62(72)63-41-16-24-51-73(63)98/h1-55H
• InChIKey: HDAGTBMEHFCMGQ-UHFFFAOYSA-N
• XLogP: 21.51
• TPSA: 109.95 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.50
LogP ≤ 5	21.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 9-[4-[2,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5,6-tri(carbazol-9-yl)-3-pyridinyl]carbazole (CID 158442826) is 9-[4-[2,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5,6-tri(carbazol-9-yl)-3-pyridinyl]carbazole.

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

The canonical SMILES for 9-[4-[2,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5,6-tri(carbazol-9-yl)-3-pyridinyl]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4c(-n5c6ccccc6c6ccccc65)c(-n5c6ccccc6c6ccccc65)nc(-n5c6ccccc6c6ccccc65)c4-n4c5ccccc5c5ccccc54)c3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)n2)cc1.

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

The InChIKey is HDAGTBMEHFCMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H55N11/c1-5-30-56(31-6-1)82-90-83(57-32-7-2-8-33-57)93-86(92-82)69-47-29-46-68(78(69)87-94-84(58-34-9-3-10-35-58)91-85(95-87)59-36-11-4-12-37-59)79-80(97-70-48-21-13-38-60(70)61-39-14-22-49-71(61)97)88(99-74-52-25-17-42-64(74)65-43-18-26-53-75(65)99)96-89(100-76-54-27-19-44-66(76)67-45-20-28-55-77(67)100)81(79)98-72-50-23-15-40-62(72)63-41-16-24-51-73(63)98/h1-55H.

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

9-[4-[2,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5,6-tri(carbazol-9-yl)-3-pyridinyl]carbazole has a molecular weight of 1278.50 g/mol, XLogP of 21.51, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5,6-tri(carbazol-9-yl)-3-pyridinyl]carbazole is sourced from PubChem (CID 158442826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).