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

C75H81N5 — CID 155636636

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

9-[2-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]phenyl]-3,6-ditert-butylcarbazole (PubChem CID 155636636) has the molecular formula C75H81N5 and a molecular weight of 1052.51 g/mol. Its IUPAC name is 9-[2-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]phenyl]-3,6-ditert-butylcarbazole.

Molecular Properties

• Compound Name: 9-[2-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]phenyl]-3,6-ditert-butylcarbazole
• PubChem CID: 155636636
• Molecular Formula: C75H81N5
• Molecular Weight: 1052.51 g/mol
• Exact Mass: 1051.65
• IUPAC Name: 9-[2-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]phenyl]-3,6-ditert-butylcarbazole
• SMILES: CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3ccc(-n4c5ccccc5c5ccccc54)c(-c4ccccc4-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c3)n2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C75H81N5/c1-70(2,3)49-32-35-65-59(44-49)60-45-50(71(4,5)6)33-36-66(60)80(65)63-30-24-21-27-57(63)58-41-46(31-34-64(58)79-61-28-22-19-25-55(61)56-26-20-23-29-62(56)79)67-76-68(47-37-51(72(7,8)9)42-52(38-47)73(10,11)12)78-69(77-67)48-39-53(74(13,14)15)43-54(40-48)75(16,17)18/h19-45H,1-18H3
• InChIKey: NNMUIVRAVLEJAS-UHFFFAOYSA-N
• XLogP: 20.52
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1052.51
LogP ≤ 5	20.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-[2-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]phenyl]-3,6-ditert-butylcarbazole (CID 155636636) is 9-[2-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]phenyl]-3,6-ditert-butylcarbazole.

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

The canonical SMILES for 9-[2-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]phenyl]-3,6-ditert-butylcarbazole is CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3ccc(-n4c5ccccc5c5ccccc54)c(-c4ccccc4-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c3)n2)cc(C(C)(C)C)c1.

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

The InChIKey is NNMUIVRAVLEJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H81N5/c1-70(2,3)49-32-35-65-59(44-49)60-45-50(71(4,5)6)33-36-66(60)80(65)63-30-24-21-27-57(63)58-41-46(31-34-64(58)79-61-28-22-19-25-55(61)56-26-20-23-29-62(56)79)67-76-68(47-37-51(72(7,8)9)42-52(38-47)73(10,11)12)78-69(77-67)48-39-53(74(13,14)15)43-54(40-48)75(16,17)18/h19-45H,1-18H3.

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

9-[2-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]phenyl]-3,6-ditert-butylcarbazole has a molecular weight of 1052.51 g/mol, XLogP of 20.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]phenyl]-3,6-ditert-butylcarbazole is sourced from PubChem (CID 155636636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).