1-tert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole

C73H54N4 — CID 146280895

About 1-tert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole

1-tert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole (PubChem CID 146280895) has the molecular formula C73H54N4 and a molecular weight of 987.26 g/mol. Its IUPAC name is 1-tert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole.

Molecular Properties

• Compound Name: 1-tert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole
• PubChem CID: 146280895
• Molecular Formula: C73H54N4
• Molecular Weight: 987.26 g/mol
• Exact Mass: 986.43
• IUPAC Name: 1-tert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole
• SMILES: CC(C)(C)c1cc(-c2ccccc2)cc2c3cc(-c4ccccc4)ccc3n(-c3c(-c4ccc(-c5ccccc5)cc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3-c3ccc(-c4ccccc4)cc3)c12
• InChI: InChI=1S/C73H54N4/c1-73(2,3)66-48-60(52-28-16-7-17-29-52)45-65-64-44-59(51-26-14-6-15-27-51)42-43-67(64)77(69(65)66)68-62(55-38-34-53(35-39-55)49-22-10-4-11-23-49)46-61(47-63(68)56-40-36-54(37-41-56)50-24-12-5-13-25-50)72-75-70(57-30-18-8-19-31-57)74-71(76-72)58-32-20-9-21-33-58/h4-48H,1-3H3
• InChIKey: NDSOUMDVJDRQMY-UHFFFAOYSA-N
• XLogP: 19.27
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.26
LogP ≤ 5	19.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-tert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole (CID 146280895) is 1-tert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole.

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

The canonical SMILES for 1-tert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole is CC(C)(C)c1cc(-c2ccccc2)cc2c3cc(-c4ccccc4)ccc3n(-c3c(-c4ccc(-c5ccccc5)cc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3-c3ccc(-c4ccccc4)cc3)c12.

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

The InChIKey is NDSOUMDVJDRQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H54N4/c1-73(2,3)66-48-60(52-28-16-7-17-29-52)45-65-64-44-59(51-26-14-6-15-27-51)42-43-67(64)77(69(65)66)68-62(55-38-34-53(35-39-55)49-22-10-4-11-23-49)46-61(47-63(68)56-40-36-54(37-41-56)50-24-12-5-13-25-50)72-75-70(57-30-18-8-19-31-57)74-71(76-72)58-32-20-9-21-33-58/h4-48H,1-3H3.

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

1-tert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole has a molecular weight of 987.26 g/mol, XLogP of 19.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole is sourced from PubChem (CID 146280895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).