11-(3-phenylphenyl)-12-[4-(4-phenylphenyl)-6-(2,3,5,6-tetradeuterio-4-methylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole

C52H35N5 — CID 163502479

About 11-(3-phenylphenyl)-12-[4-(4-phenylphenyl)-6-(2,3,5,6-tetradeuterio-4-methylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole

11-(3-phenylphenyl)-12-[4-(4-phenylphenyl)-6-(2,3,5,6-tetradeuterio-4-methylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole (PubChem CID 163502479) has the molecular formula C52H35N5 and a molecular weight of 733.91 g/mol. Its IUPAC name is 11-(3-phenylphenyl)-12-[4-(4-phenylphenyl)-6-(2,3,5,6-tetradeuterio-4-methylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 11-(3-phenylphenyl)-12-[4-(4-phenylphenyl)-6-(2,3,5,6-tetradeuterio-4-methylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
• PubChem CID: 163502479
• Molecular Formula: C52H35N5
• Molecular Weight: 733.91 g/mol
• Exact Mass: 733.31
• IUPAC Name: 11-(3-phenylphenyl)-12-[4-(4-phenylphenyl)-6-(2,3,5,6-tetradeuterio-4-methylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
• SMILES: [2H]c1c([2H])c(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cccc(-c7ccccc7)c6)c5c43)n2)c([2H])c([2H])c1C
• InChI: InChI=1S/C52H35N5/c1-34-23-25-38(26-24-34)50-53-51(39-29-27-37(28-30-39)35-13-4-2-5-14-35)55-52(54-50)57-47-22-11-9-20-43(47)45-32-31-44-42-19-8-10-21-46(42)56(48(44)49(45)57)41-18-12-17-40(33-41)36-15-6-3-7-16-36/h2-33H,1H3/i23D,24D,25D,26D
• InChIKey: TTXVAAIZDGKNSI-YOXFHWPGSA-N
• XLogP: 13.04
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.91
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-(3-phenylphenyl)-12-[4-(4-phenylphenyl)-6-(2,3,5,6-tetradeuterio-4-methylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole?

The IUPAC name of 11-(3-phenylphenyl)-12-[4-(4-phenylphenyl)-6-(2,3,5,6-tetradeuterio-4-methylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole (CID 163502479) is 11-(3-phenylphenyl)-12-[4-(4-phenylphenyl)-6-(2,3,5,6-tetradeuterio-4-methylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole.

What is the SMILES notation for 11-(3-phenylphenyl)-12-[4-(4-phenylphenyl)-6-(2,3,5,6-tetradeuterio-4-methylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole?

The canonical SMILES for 11-(3-phenylphenyl)-12-[4-(4-phenylphenyl)-6-(2,3,5,6-tetradeuterio-4-methylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole is [2H]c1c([2H])c(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cccc(-c7ccccc7)c6)c5c43)n2)c([2H])c([2H])c1C.

What is the InChIKey of 11-(3-phenylphenyl)-12-[4-(4-phenylphenyl)-6-(2,3,5,6-tetradeuterio-4-methylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole?

The InChIKey is TTXVAAIZDGKNSI-YOXFHWPGSA-N. The full InChI is InChI=1S/C52H35N5/c1-34-23-25-38(26-24-34)50-53-51(39-29-27-37(28-30-39)35-13-4-2-5-14-35)55-52(54-50)57-47-22-11-9-20-43(47)45-32-31-44-42-19-8-10-21-46(42)56(48(44)49(45)57)41-18-12-17-40(33-41)36-15-6-3-7-16-36/h2-33H,1H3/i23D,24D,25D,26D.

What are the key properties of 11-(3-phenylphenyl)-12-[4-(4-phenylphenyl)-6-(2,3,5,6-tetradeuterio-4-methylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole?

11-(3-phenylphenyl)-12-[4-(4-phenylphenyl)-6-(2,3,5,6-tetradeuterio-4-methylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole has a molecular weight of 733.91 g/mol, XLogP of 13.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3-phenylphenyl)-12-[4-(4-phenylphenyl)-6-(2,3,5,6-tetradeuterio-4-methylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole is sourced from PubChem (CID 163502479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).