9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine

C79H74N6 — CID 155636551

About 9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine

9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine (PubChem CID 155636551) has the molecular formula C79H74N6 and a molecular weight of 1107.50 g/mol. Its IUPAC name is 9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine.

Molecular Properties

• Compound Name: 9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine
• PubChem CID: 155636551
• Molecular Formula: C79H74N6
• Molecular Weight: 1107.50 g/mol
• Exact Mass: 1106.60
• IUPAC Name: 9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine
• SMILES: CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc(-c4ccccc4-n4c5ccccc5c5cc(N(c6ccccc6)c6ccccc6)ccc54)ccc3-n3c4ccccc4c4ccccc43)n2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C79H74N6/c1-76(2,3)54-43-52(44-55(48-54)77(4,5)6)73-80-74(53-45-56(78(7,8)9)49-57(46-53)79(10,11)12)82-75(81-73)66-47-51(39-41-72(66)85-68-36-24-20-32-62(68)63-33-21-25-37-69(63)85)61-31-19-23-35-67(61)84-70-38-26-22-34-64(70)65-50-60(40-42-71(65)84)83(58-27-15-13-16-28-58)59-29-17-14-18-30-59/h13-50H,1-12H3
• InChIKey: WJJOTVUXIAUHJY-UHFFFAOYSA-N
• XLogP: 21.39
• TPSA: 51.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.50
LogP ≤ 5	21.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine?

The IUPAC name of 9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine (CID 155636551) is 9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine.

What is the SMILES notation for 9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine?

The canonical SMILES for 9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine is CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc(-c4ccccc4-n4c5ccccc5c5cc(N(c6ccccc6)c6ccccc6)ccc54)ccc3-n3c4ccccc4c4ccccc43)n2)cc(C(C)(C)C)c1.

What is the InChIKey of 9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine?

The InChIKey is WJJOTVUXIAUHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H74N6/c1-76(2,3)54-43-52(44-55(48-54)77(4,5)6)73-80-74(53-45-56(78(7,8)9)49-57(46-53)79(10,11)12)82-75(81-73)66-47-51(39-41-72(66)85-68-36-24-20-32-62(68)63-33-21-25-37-69(63)85)61-31-19-23-35-67(61)84-70-38-26-22-34-64(70)65-50-60(40-42-71(65)84)83(58-27-15-13-16-28-58)59-29-17-14-18-30-59/h13-50H,1-12H3.

What are the key properties of 9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine?

9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine has a molecular weight of 1107.50 g/mol, XLogP of 21.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine is sourced from PubChem (CID 155636551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).