1,2,3,4,5,6,7,8,9,10-decadeuterio-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-(9-phenylcarbazol-2-yl)indolo[2,3-a]carbazole

C51H32N6 — CID 172513740

About 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-(9-phenylcarbazol-2-yl)indolo[2,3-a]carbazole

1,2,3,4,5,6,7,8,9,10-decadeuterio-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-(9-phenylcarbazol-2-yl)indolo[2,3-a]carbazole (PubChem CID 172513740) has the molecular formula C51H32N6 and a molecular weight of 738.92 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-(9-phenylcarbazol-2-yl)indolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-(9-phenylcarbazol-2-yl)indolo[2,3-a]carbazole
• PubChem CID: 172513740
• Molecular Formula: C51H32N6
• Molecular Weight: 738.92 g/mol
• Exact Mass: 738.33
• IUPAC Name: 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-(9-phenylcarbazol-2-yl)indolo[2,3-a]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c1n2-c1ccc2c3ccccc3n(-c3ccccc3)c2c1
• InChI: InChI=1S/C51H32N6/c1-4-16-33(17-5-1)49-52-50(34-18-6-2-7-19-34)54-51(53-49)57-45-27-15-12-24-39(45)42-31-30-41-38-23-11-14-26-44(38)56(47(41)48(42)57)36-28-29-40-37-22-10-13-25-43(37)55(46(40)32-36)35-20-8-3-9-21-35/h1-32H/i11D,12D,14D,15D,23D,24D,26D,27D,30D,31D
• InChIKey: XICLRIWOYQFPKJ-VDOGMDOYSA-N
• XLogP: 12.50
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.92
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-(9-phenylcarbazol-2-yl)indolo[2,3-a]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-(9-phenylcarbazol-2-yl)indolo[2,3-a]carbazole (CID 172513740) is 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-(9-phenylcarbazol-2-yl)indolo[2,3-a]carbazole.

What is the SMILES notation for 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-(9-phenylcarbazol-2-yl)indolo[2,3-a]carbazole?

The canonical SMILES for 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-(9-phenylcarbazol-2-yl)indolo[2,3-a]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c1n2-c1ccc2c3ccccc3n(-c3ccccc3)c2c1.

What is the InChIKey of 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-(9-phenylcarbazol-2-yl)indolo[2,3-a]carbazole?

The InChIKey is XICLRIWOYQFPKJ-VDOGMDOYSA-N. The full InChI is InChI=1S/C51H32N6/c1-4-16-33(17-5-1)49-52-50(34-18-6-2-7-19-34)54-51(53-49)57-45-27-15-12-24-39(45)42-31-30-41-38-23-11-14-26-44(38)56(47(41)48(42)57)36-28-29-40-37-22-10-13-25-43(37)55(46(40)32-36)35-20-8-3-9-21-35/h1-32H/i11D,12D,14D,15D,23D,24D,26D,27D,30D,31D.

What are the key properties of 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-(9-phenylcarbazol-2-yl)indolo[2,3-a]carbazole?

1,2,3,4,5,6,7,8,9,10-decadeuterio-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-(9-phenylcarbazol-2-yl)indolo[2,3-a]carbazole has a molecular weight of 738.92 g/mol, XLogP of 12.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-(9-phenylcarbazol-2-yl)indolo[2,3-a]carbazole is sourced from PubChem (CID 172513740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).