5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-8-pyrido[4,3-b]indol-5-ylpyrido[4,3-b]indole

C60H40N6 — CID 163828914

About 5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-8-pyrido[4,3-b]indol-5-ylpyrido[4,3-b]indole

5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-8-pyrido[4,3-b]indol-5-ylpyrido[4,3-b]indole (PubChem CID 163828914) has the molecular formula C60H40N6 and a molecular weight of 845.02 g/mol. Its IUPAC name is 5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-8-pyrido[4,3-b]indol-5-ylpyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-8-pyrido[4,3-b]indol-5-ylpyrido[4,3-b]indole
• PubChem CID: 163828914
• Molecular Formula: C60H40N6
• Molecular Weight: 845.02 g/mol
• Exact Mass: 844.33
• IUPAC Name: 5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-8-pyrido[4,3-b]indol-5-ylpyrido[4,3-b]indole
• SMILES: Cc1cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)ccc1-c1ccc(-n2c3ccncc3c3cc(-n4c5ccccc5c5cnccc54)ccc32)cc1C
• InChI: InChI=1S/C60H40N6/c1-37-31-39(63-55-17-9-5-13-47(55)49-33-41(21-25-57(49)63)65-53-15-7-3-11-45(53)46-12-4-8-16-54(46)65)19-23-43(37)44-24-20-40(32-38(44)2)64-58-26-22-42(34-50(58)52-36-62-30-28-60(52)64)66-56-18-10-6-14-48(56)51-35-61-29-27-59(51)66/h3-36H,1-2H3
• InChIKey: OBYWUEANHQJADQ-UHFFFAOYSA-N
• XLogP: 15.15
• TPSA: 45.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.02
LogP ≤ 5	15.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-8-pyrido[4,3-b]indol-5-ylpyrido[4,3-b]indole?

The IUPAC name of 5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-8-pyrido[4,3-b]indol-5-ylpyrido[4,3-b]indole (CID 163828914) is 5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-8-pyrido[4,3-b]indol-5-ylpyrido[4,3-b]indole.

What is the SMILES notation for 5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-8-pyrido[4,3-b]indol-5-ylpyrido[4,3-b]indole?

The canonical SMILES for 5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-8-pyrido[4,3-b]indol-5-ylpyrido[4,3-b]indole is Cc1cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)ccc1-c1ccc(-n2c3ccncc3c3cc(-n4c5ccccc5c5cnccc54)ccc32)cc1C.

What is the InChIKey of 5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-8-pyrido[4,3-b]indol-5-ylpyrido[4,3-b]indole?

The InChIKey is OBYWUEANHQJADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N6/c1-37-31-39(63-55-17-9-5-13-47(55)49-33-41(21-25-57(49)63)65-53-15-7-3-11-45(53)46-12-4-8-16-54(46)65)19-23-43(37)44-24-20-40(32-38(44)2)64-58-26-22-42(34-50(58)52-36-62-30-28-60(52)64)66-56-18-10-6-14-48(56)51-35-61-29-27-59(51)66/h3-36H,1-2H3.

What are the key properties of 5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-8-pyrido[4,3-b]indol-5-ylpyrido[4,3-b]indole?

5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-8-pyrido[4,3-b]indol-5-ylpyrido[4,3-b]indole has a molecular weight of 845.02 g/mol, XLogP of 15.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-8-pyrido[4,3-b]indol-5-ylpyrido[4,3-b]indole is sourced from PubChem (CID 163828914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).