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

C81H52N6 — CID 90308422

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

3,6-bis(3,6-diphenylcarbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole (PubChem CID 90308422) has the molecular formula C81H52N6 and a molecular weight of 1109.35 g/mol. Its IUPAC name is 3,6-bis(3,6-diphenylcarbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 3,6-bis(3,6-diphenylcarbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
• PubChem CID: 90308422
• Molecular Formula: C81H52N6
• Molecular Weight: 1109.35 g/mol
• Exact Mass: 1108.43
• IUPAC Name: 3,6-bis(3,6-diphenylcarbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
• SMILES: c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc3c(c2)c2cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)ccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C81H52N6/c1-7-19-53(20-8-1)60-33-41-73-67(47-60)68-48-61(54-21-9-2-10-22-54)34-42-74(68)86(73)65-39-45-77-71(51-65)72-52-66(87-75-43-35-62(55-23-11-3-12-24-55)49-69(75)70-50-63(36-44-76(70)87)56-25-13-4-14-26-56)40-46-78(72)85(77)64-37-31-59(32-38-64)81-83-79(57-27-15-5-16-28-57)82-80(84-81)58-29-17-6-18-30-58/h1-52H
• InChIKey: VXTSWPBXWJKHNB-UHFFFAOYSA-N
• XLogP: 20.83
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1109.35
LogP ≤ 5	20.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3,6-bis(3,6-diphenylcarbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole (CID 90308422) is 3,6-bis(3,6-diphenylcarbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole.

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

The canonical SMILES for 3,6-bis(3,6-diphenylcarbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc3c(c2)c2cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)ccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1.

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

The InChIKey is VXTSWPBXWJKHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H52N6/c1-7-19-53(20-8-1)60-33-41-73-67(47-60)68-48-61(54-21-9-2-10-22-54)34-42-74(68)86(73)65-39-45-77-71(51-65)72-52-66(87-75-43-35-62(55-23-11-3-12-24-55)49-69(75)70-50-63(36-44-76(70)87)56-25-13-4-14-26-56)40-46-78(72)85(77)64-37-31-59(32-38-64)81-83-79(57-27-15-5-16-28-57)82-80(84-81)58-29-17-6-18-30-58/h1-52H.

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

3,6-bis(3,6-diphenylcarbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole has a molecular weight of 1109.35 g/mol, XLogP of 20.83, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-bis(3,6-diphenylcarbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole is sourced from PubChem (CID 90308422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).