3,6-ditert-butyl-1,8-bis[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole

C92H71N7 — CID 139311964

About 3,6-ditert-butyl-1,8-bis[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole

3,6-ditert-butyl-1,8-bis[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole (PubChem CID 139311964) has the molecular formula C92H71N7 and a molecular weight of 1274.63 g/mol. Its IUPAC name is 3,6-ditert-butyl-1,8-bis[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-1,8-bis[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole
• PubChem CID: 139311964
• Molecular Formula: C92H71N7
• Molecular Weight: 1274.63 g/mol
• Exact Mass: 1273.58
• IUPAC Name: 3,6-ditert-butyl-1,8-bis[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole
• SMILES: CC(C)(C)c1cc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n3)c2)c2c(c1)c1cc(C(C)(C)C)cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)c3)c1n2-c1ccccc1
• InChI: InChI=1S/C92H71N7/c1-91(2,3)76-56-79(66-42-28-44-68(48-66)87-93-85(64-38-22-11-23-39-64)95-89(97-87)74-52-70(60-30-14-7-15-31-60)50-71(53-74)61-32-16-8-17-33-61)83-81(58-76)82-59-77(92(4,5)6)57-80(84(82)99(83)78-46-26-13-27-47-78)67-43-29-45-69(49-67)88-94-86(65-40-24-12-25-41-65)96-90(98-88)75-54-72(62-34-18-9-19-35-62)51-73(55-75)63-36-20-10-21-37-63/h7-59H,1-6H3
• InChIKey: NCZWDKSOVZWZJR-UHFFFAOYSA-N
• XLogP: 23.75
• TPSA: 82.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1274.63
LogP ≤ 5	23.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1,8-bis[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole?

The IUPAC name of 3,6-ditert-butyl-1,8-bis[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole (CID 139311964) is 3,6-ditert-butyl-1,8-bis[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole.

What is the SMILES notation for 3,6-ditert-butyl-1,8-bis[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole?

The canonical SMILES for 3,6-ditert-butyl-1,8-bis[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole is CC(C)(C)c1cc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n3)c2)c2c(c1)c1cc(C(C)(C)C)cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)c3)c1n2-c1ccccc1.

What is the InChIKey of 3,6-ditert-butyl-1,8-bis[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole?

The InChIKey is NCZWDKSOVZWZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H71N7/c1-91(2,3)76-56-79(66-42-28-44-68(48-66)87-93-85(64-38-22-11-23-39-64)95-89(97-87)74-52-70(60-30-14-7-15-31-60)50-71(53-74)61-32-16-8-17-33-61)83-81(58-76)82-59-77(92(4,5)6)57-80(84(82)99(83)78-46-26-13-27-47-78)67-43-29-45-69(49-67)88-94-86(65-40-24-12-25-41-65)96-90(98-88)75-54-72(62-34-18-9-19-35-62)51-73(55-75)63-36-20-10-21-37-63/h7-59H,1-6H3.

What are the key properties of 3,6-ditert-butyl-1,8-bis[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole?

3,6-ditert-butyl-1,8-bis[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole has a molecular weight of 1274.63 g/mol, XLogP of 23.75, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-ditert-butyl-1,8-bis[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole is sourced from PubChem (CID 139311964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).