9-[2-[4-tert-butyl-6-[(2-carbazol-9-yl-3-phenylphenyl)methyl]-1,3,5-triazin-2-yl]phenyl]-3-carbazol-9-ylcarbazole

C62H46N6 — CID 176623148

About 9-[2-[4-tert-butyl-6-[(2-carbazol-9-yl-3-phenylphenyl)methyl]-1,3,5-triazin-2-yl]phenyl]-3-carbazol-9-ylcarbazole

9-[2-[4-tert-butyl-6-[(2-carbazol-9-yl-3-phenylphenyl)methyl]-1,3,5-triazin-2-yl]phenyl]-3-carbazol-9-ylcarbazole (PubChem CID 176623148) has the molecular formula C62H46N6 and a molecular weight of 875.09 g/mol. Its IUPAC name is 9-[2-[4-tert-butyl-6-[(2-carbazol-9-yl-3-phenylphenyl)methyl]-1,3,5-triazin-2-yl]phenyl]-3-carbazol-9-ylcarbazole.

Molecular Properties

• Compound Name: 9-[2-[4-tert-butyl-6-[(2-carbazol-9-yl-3-phenylphenyl)methyl]-1,3,5-triazin-2-yl]phenyl]-3-carbazol-9-ylcarbazole
• PubChem CID: 176623148
• Molecular Formula: C62H46N6
• Molecular Weight: 875.09 g/mol
• Exact Mass: 874.38
• IUPAC Name: 9-[2-[4-tert-butyl-6-[(2-carbazol-9-yl-3-phenylphenyl)methyl]-1,3,5-triazin-2-yl]phenyl]-3-carbazol-9-ylcarbazole
• SMILES: CC(C)(C)c1nc(Cc2cccc(-c3ccccc3)c2-n2c3ccccc3c3ccccc32)nc(-c2ccccc2-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)n1
• InChI: InChI=1S/C62H46N6/c1-62(2,3)61-64-58(38-41-22-19-29-43(40-20-5-4-6-21-40)59(41)68-54-33-16-9-25-46(54)47-26-10-17-34-55(47)68)63-60(65-61)49-28-12-18-35-56(49)67-53-32-15-11-27-48(53)50-39-42(36-37-57(50)67)66-51-30-13-7-23-44(51)45-24-8-14-31-52(45)66/h4-37,39H,38H2,1-3H3
• InChIKey: SQCLCYRJQVCYTA-UHFFFAOYSA-N
• XLogP: 15.39
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.09
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[2-[4-tert-butyl-6-[(2-carbazol-9-yl-3-phenylphenyl)methyl]-1,3,5-triazin-2-yl]phenyl]-3-carbazol-9-ylcarbazole?

The IUPAC name of 9-[2-[4-tert-butyl-6-[(2-carbazol-9-yl-3-phenylphenyl)methyl]-1,3,5-triazin-2-yl]phenyl]-3-carbazol-9-ylcarbazole (CID 176623148) is 9-[2-[4-tert-butyl-6-[(2-carbazol-9-yl-3-phenylphenyl)methyl]-1,3,5-triazin-2-yl]phenyl]-3-carbazol-9-ylcarbazole.

What is the SMILES notation for 9-[2-[4-tert-butyl-6-[(2-carbazol-9-yl-3-phenylphenyl)methyl]-1,3,5-triazin-2-yl]phenyl]-3-carbazol-9-ylcarbazole?

The canonical SMILES for 9-[2-[4-tert-butyl-6-[(2-carbazol-9-yl-3-phenylphenyl)methyl]-1,3,5-triazin-2-yl]phenyl]-3-carbazol-9-ylcarbazole is CC(C)(C)c1nc(Cc2cccc(-c3ccccc3)c2-n2c3ccccc3c3ccccc32)nc(-c2ccccc2-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)n1.

What is the InChIKey of 9-[2-[4-tert-butyl-6-[(2-carbazol-9-yl-3-phenylphenyl)methyl]-1,3,5-triazin-2-yl]phenyl]-3-carbazol-9-ylcarbazole?

The InChIKey is SQCLCYRJQVCYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H46N6/c1-62(2,3)61-64-58(38-41-22-19-29-43(40-20-5-4-6-21-40)59(41)68-54-33-16-9-25-46(54)47-26-10-17-34-55(47)68)63-60(65-61)49-28-12-18-35-56(49)67-53-32-15-11-27-48(53)50-39-42(36-37-57(50)67)66-51-30-13-7-23-44(51)45-24-8-14-31-52(45)66/h4-37,39H,38H2,1-3H3.

What are the key properties of 9-[2-[4-tert-butyl-6-[(2-carbazol-9-yl-3-phenylphenyl)methyl]-1,3,5-triazin-2-yl]phenyl]-3-carbazol-9-ylcarbazole?

9-[2-[4-tert-butyl-6-[(2-carbazol-9-yl-3-phenylphenyl)methyl]-1,3,5-triazin-2-yl]phenyl]-3-carbazol-9-ylcarbazole has a molecular weight of 875.09 g/mol, XLogP of 15.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[4-tert-butyl-6-[(2-carbazol-9-yl-3-phenylphenyl)methyl]-1,3,5-triazin-2-yl]phenyl]-3-carbazol-9-ylcarbazole is sourced from PubChem (CID 176623148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).