9-[3-[4,6-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyrido[3,4-b]indole

C80H49N9 — CID 139554443

About 9-[3-[4,6-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyrido[3,4-b]indole

9-[3-[4,6-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyrido[3,4-b]indole (PubChem CID 139554443) has the molecular formula C80H49N9 and a molecular weight of 1136.34 g/mol. Its IUPAC name is 9-[3-[4,6-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 9-[3-[4,6-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyrido[3,4-b]indole
• PubChem CID: 139554443
• Molecular Formula: C80H49N9
• Molecular Weight: 1136.34 g/mol
• Exact Mass: 1135.41
• IUPAC Name: 9-[3-[4,6-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyrido[3,4-b]indole
• SMILES: c1cc(-c2nc(-c3ccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3)nc(-c3ccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3)n2)cc(-n2c3ccccc3c3ccncc32)c1
• InChI: InChI=1S/C80H49N9/c1-8-25-68-58(18-1)59-19-2-9-26-69(59)87(68)56-40-42-75-66(47-56)63-23-6-13-30-73(63)85(75)53-36-32-50(33-37-53)78-82-79(84-80(83-78)52-16-15-17-55(46-52)89-72-29-12-5-22-62(72)65-44-45-81-49-77(65)89)51-34-38-54(39-35-51)86-74-31-14-7-24-64(74)67-48-57(41-43-76(67)86)88-70-27-10-3-20-60(70)61-21-4-11-28-71(61)88/h1-49H
• InChIKey: CXCHNDVUOJWDSX-UHFFFAOYSA-N
• XLogP: 19.75
• TPSA: 76.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1136.34
LogP ≤ 5	19.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4,6-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyrido[3,4-b]indole?

The IUPAC name of 9-[3-[4,6-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyrido[3,4-b]indole (CID 139554443) is 9-[3-[4,6-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyrido[3,4-b]indole.

What is the SMILES notation for 9-[3-[4,6-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyrido[3,4-b]indole?

The canonical SMILES for 9-[3-[4,6-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyrido[3,4-b]indole is c1cc(-c2nc(-c3ccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3)nc(-c3ccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3)n2)cc(-n2c3ccccc3c3ccncc32)c1.

What is the InChIKey of 9-[3-[4,6-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyrido[3,4-b]indole?

The InChIKey is CXCHNDVUOJWDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H49N9/c1-8-25-68-58(18-1)59-19-2-9-26-69(59)87(68)56-40-42-75-66(47-56)63-23-6-13-30-73(63)85(75)53-36-32-50(33-37-53)78-82-79(84-80(83-78)52-16-15-17-55(46-52)89-72-29-12-5-22-62(72)65-44-45-81-49-77(65)89)51-34-38-54(39-35-51)86-74-31-14-7-24-64(74)67-48-57(41-43-76(67)86)88-70-27-10-3-20-60(70)61-21-4-11-28-71(61)88/h1-49H.

What are the key properties of 9-[3-[4,6-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyrido[3,4-b]indole?

9-[3-[4,6-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyrido[3,4-b]indole has a molecular weight of 1136.34 g/mol, XLogP of 19.75, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4,6-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyrido[3,4-b]indole is sourced from PubChem (CID 139554443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).