9-[2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-3-methylcarbazole

C54H42N8 — CID 163536109

About 9-[2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-3-methylcarbazole

9-[2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-3-methylcarbazole (PubChem CID 163536109) has the molecular formula C54H42N8 and a molecular weight of 802.99 g/mol. Its IUPAC name is 9-[2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-3-methylcarbazole.

Molecular Properties

• Compound Name: 9-[2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-3-methylcarbazole
• PubChem CID: 163536109
• Molecular Formula: C54H42N8
• Molecular Weight: 802.99 g/mol
• Exact Mass: 802.35
• IUPAC Name: 9-[2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-3-methylcarbazole
• SMILES: Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cccc(-c3ccc(-n4c5ccccc5c5cc(C)ccc54)c(-c4nc(C)nc(C)n4)c3)c2)cc1-c1nc(C)nc(C)n1
• InChI: InChI=1S/C54H42N8/c1-31-18-22-49-43(26-31)41-14-7-9-16-47(41)61(49)51-24-20-39(29-45(51)53-57-33(3)55-34(4)58-53)37-12-11-13-38(28-37)40-21-25-52(46(30-40)54-59-35(5)56-36(6)60-54)62-48-17-10-8-15-42(48)44-27-32(2)19-23-50(44)62/h7-30H,1-6H3
• InChIKey: CKWYWMRLOMIGMJ-UHFFFAOYSA-N
• XLogP: 12.77
• TPSA: 87.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.99
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-3-methylcarbazole?

The IUPAC name of 9-[2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-3-methylcarbazole (CID 163536109) is 9-[2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-3-methylcarbazole.

What is the SMILES notation for 9-[2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-3-methylcarbazole?

The canonical SMILES for 9-[2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-3-methylcarbazole is Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cccc(-c3ccc(-n4c5ccccc5c5cc(C)ccc54)c(-c4nc(C)nc(C)n4)c3)c2)cc1-c1nc(C)nc(C)n1.

What is the InChIKey of 9-[2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-3-methylcarbazole?

The InChIKey is CKWYWMRLOMIGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N8/c1-31-18-22-49-43(26-31)41-14-7-9-16-47(41)61(49)51-24-20-39(29-45(51)53-57-33(3)55-34(4)58-53)37-12-11-13-38(28-37)40-21-25-52(46(30-40)54-59-35(5)56-36(6)60-54)62-48-17-10-8-15-42(48)44-27-32(2)19-23-50(44)62/h7-30H,1-6H3.

What are the key properties of 9-[2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-3-methylcarbazole?

9-[2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-3-methylcarbazole has a molecular weight of 802.99 g/mol, XLogP of 12.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-3-methylcarbazole is sourced from PubChem (CID 163536109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).