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

C111H85N7 — CID 139312676

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

1,8-bis[4-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butyl-9-methylcarbazole (PubChem CID 139312676) has the molecular formula C111H85N7 and a molecular weight of 1516.95 g/mol. Its IUPAC name is 1,8-bis[4-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butyl-9-methylcarbazole.

Molecular Properties

• Compound Name: 1,8-bis[4-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butyl-9-methylcarbazole
• PubChem CID: 139312676
• Molecular Formula: C111H85N7
• Molecular Weight: 1516.95 g/mol
• Exact Mass: 1515.69
• IUPAC Name: 1,8-bis[4-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butyl-9-methylcarbazole
• SMILES: Cn1c2c(-c3ccc(-c4nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)cc3)cc(C(C)(C)C)cc2c2cc(C(C)(C)C)cc(-c3ccc(-c4nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)cc3)c21
• InChI: InChI=1S/C111H85N7/c1-110(2,3)96-68-98(80-48-52-82(53-49-80)104-112-106(92-60-84(72-32-16-8-17-33-72)56-85(61-92)73-34-18-9-19-35-73)116-107(113-104)93-62-86(74-36-20-10-21-37-74)57-87(63-93)75-38-22-11-23-39-75)102-100(70-96)101-71-97(111(4,5)6)69-99(103(101)118(102)7)81-50-54-83(55-51-81)105-114-108(94-64-88(76-40-24-12-25-41-76)58-89(65-94)77-42-26-13-27-43-77)117-109(115-105)95-66-90(78-44-28-14-29-45-78)59-91(67-95)79-46-30-15-31-47-79/h8-71H,1-7H3
• InChIKey: XAQCFARJPMYISM-UHFFFAOYSA-N
• XLogP: 28.97
• TPSA: 82.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1516.95
LogP ≤ 5	28.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1,8-bis[4-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butyl-9-methylcarbazole (CID 139312676) is 1,8-bis[4-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butyl-9-methylcarbazole.

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

The canonical SMILES for 1,8-bis[4-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butyl-9-methylcarbazole is Cn1c2c(-c3ccc(-c4nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)cc3)cc(C(C)(C)C)cc2c2cc(C(C)(C)C)cc(-c3ccc(-c4nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)cc3)c21.

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

The InChIKey is XAQCFARJPMYISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H85N7/c1-110(2,3)96-68-98(80-48-52-82(53-49-80)104-112-106(92-60-84(72-32-16-8-17-33-72)56-85(61-92)73-34-18-9-19-35-73)116-107(113-104)93-62-86(74-36-20-10-21-37-74)57-87(63-93)75-38-22-11-23-39-75)102-100(70-96)101-71-97(111(4,5)6)69-99(103(101)118(102)7)81-50-54-83(55-51-81)105-114-108(94-64-88(76-40-24-12-25-41-76)58-89(65-94)77-42-26-13-27-43-77)117-109(115-105)95-66-90(78-44-28-14-29-45-78)59-91(67-95)79-46-30-15-31-47-79/h8-71H,1-7H3.

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

1,8-bis[4-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butyl-9-methylcarbazole has a molecular weight of 1516.95 g/mol, XLogP of 28.97, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,8-bis[4-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butyl-9-methylcarbazole is sourced from PubChem (CID 139312676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).