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

C69H69N5 — CID 155636691

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

9-[2-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(2-carbazol-9-ylphenyl)phenyl]-3,6-dimethylcarbazole (PubChem CID 155636691) has the molecular formula C69H69N5 and a molecular weight of 968.35 g/mol. Its IUPAC name is 9-[2-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(2-carbazol-9-ylphenyl)phenyl]-3,6-dimethylcarbazole.

Molecular Properties

• Compound Name: 9-[2-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(2-carbazol-9-ylphenyl)phenyl]-3,6-dimethylcarbazole
• PubChem CID: 155636691
• Molecular Formula: C69H69N5
• Molecular Weight: 968.35 g/mol
• Exact Mass: 967.56
• IUPAC Name: 9-[2-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(2-carbazol-9-ylphenyl)phenyl]-3,6-dimethylcarbazole
• SMILES: Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2ccccc2-n2c3ccccc3c3ccccc32)cc1-c1nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1
• InChI: InChI=1S/C69H69N5/c1-42-27-30-60-54(33-42)55-34-43(2)28-31-61(55)74(60)62-32-29-44(51-21-15-18-24-57(51)73-58-25-19-16-22-52(58)53-23-17-20-26-59(53)73)39-56(62)65-71-63(45-35-47(66(3,4)5)40-48(36-45)67(6,7)8)70-64(72-65)46-37-49(68(9,10)11)41-50(38-46)69(12,13)14/h15-41H,1-14H3
• InChIKey: JIYVFFRWLKXUSK-UHFFFAOYSA-N
• XLogP: 18.54
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.35
LogP ≤ 5	18.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-[2-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(2-carbazol-9-ylphenyl)phenyl]-3,6-dimethylcarbazole (CID 155636691) is 9-[2-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(2-carbazol-9-ylphenyl)phenyl]-3,6-dimethylcarbazole.

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

The canonical SMILES for 9-[2-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(2-carbazol-9-ylphenyl)phenyl]-3,6-dimethylcarbazole is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2ccccc2-n2c3ccccc3c3ccccc32)cc1-c1nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1.

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

The InChIKey is JIYVFFRWLKXUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H69N5/c1-42-27-30-60-54(33-42)55-34-43(2)28-31-61(55)74(60)62-32-29-44(51-21-15-18-24-57(51)73-58-25-19-16-22-52(58)53-23-17-20-26-59(53)73)39-56(62)65-71-63(45-35-47(66(3,4)5)40-48(36-45)67(6,7)8)70-64(72-65)46-37-49(68(9,10)11)41-50(38-46)69(12,13)14/h15-41H,1-14H3.

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

9-[2-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(2-carbazol-9-ylphenyl)phenyl]-3,6-dimethylcarbazole has a molecular weight of 968.35 g/mol, XLogP of 18.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(2-carbazol-9-ylphenyl)phenyl]-3,6-dimethylcarbazole is sourced from PubChem (CID 155636691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).