butane;3,8-dibutyl-11-phenyl-12-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole

C63H59N5 — CID 142314968

About butane;3,8-dibutyl-11-phenyl-12-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole

butane;3,8-dibutyl-11-phenyl-12-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole (PubChem CID 142314968) has the molecular formula C63H59N5 and a molecular weight of 886.20 g/mol. Its IUPAC name is butane;3,8-dibutyl-11-phenyl-12-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: butane;3,8-dibutyl-11-phenyl-12-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
• PubChem CID: 142314968
• Molecular Formula: C63H59N5
• Molecular Weight: 886.20 g/mol
• Exact Mass: 885.48
• IUPAC Name: butane;3,8-dibutyl-11-phenyl-12-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
• SMILES: CCCC.CCCCc1ccc2c(c1)c1ccc3c4cc(CCCC)ccc4n(-c4nc(-c5ccccc5)nc(-c5cccc(-c6cccc(-c7ccccc7)c6)c5)n4)c3c1n2-c1ccccc1
• InChI: InChI=1S/C59H49N5.C4H10/c1-3-5-18-40-30-34-53-51(36-40)49-32-33-50-52-37-41(19-6-4-2)31-35-54(52)64(56(50)55(49)63(53)48-28-14-9-15-29-48)59-61-57(43-22-12-8-13-23-43)60-58(62-59)47-27-17-26-46(39-47)45-25-16-24-44(38-45)42-20-10-7-11-21-42;1-3-4-2/h7-17,20-39H,3-6,18-19H2,1-2H3;3-4H2,1-2H3
• InChIKey: AIMDDENCDITLTH-UHFFFAOYSA-N
• XLogP: 17.23
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.20
LogP ≤ 5	17.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of butane;3,8-dibutyl-11-phenyl-12-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole?

The IUPAC name of butane;3,8-dibutyl-11-phenyl-12-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole (CID 142314968) is butane;3,8-dibutyl-11-phenyl-12-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole.

What is the SMILES notation for butane;3,8-dibutyl-11-phenyl-12-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole?

The canonical SMILES for butane;3,8-dibutyl-11-phenyl-12-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole is CCCC.CCCCc1ccc2c(c1)c1ccc3c4cc(CCCC)ccc4n(-c4nc(-c5ccccc5)nc(-c5cccc(-c6cccc(-c7ccccc7)c6)c5)n4)c3c1n2-c1ccccc1.

What is the InChIKey of butane;3,8-dibutyl-11-phenyl-12-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole?

The InChIKey is AIMDDENCDITLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H49N5.C4H10/c1-3-5-18-40-30-34-53-51(36-40)49-32-33-50-52-37-41(19-6-4-2)31-35-54(52)64(56(50)55(49)63(53)48-28-14-9-15-29-48)59-61-57(43-22-12-8-13-23-43)60-58(62-59)47-27-17-26-46(39-47)45-25-16-24-44(38-45)42-20-10-7-11-21-42;1-3-4-2/h7-17,20-39H,3-6,18-19H2,1-2H3;3-4H2,1-2H3.

What are the key properties of butane;3,8-dibutyl-11-phenyl-12-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole?

butane;3,8-dibutyl-11-phenyl-12-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole has a molecular weight of 886.20 g/mol, XLogP of 17.23, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butane;3,8-dibutyl-11-phenyl-12-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole is sourced from PubChem (CID 142314968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).