5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-7-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)indolo[2,3-b]carbazole

C51H31N5 — CID 172513729

About 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-7-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)indolo[2,3-b]carbazole

5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-7-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)indolo[2,3-b]carbazole (PubChem CID 172513729) has the molecular formula C51H31N5 and a molecular weight of 734.97 g/mol. Its IUPAC name is 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-7-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)indolo[2,3-b]carbazole.

Molecular Properties

• Compound Name: 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-7-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)indolo[2,3-b]carbazole
• PubChem CID: 172513729
• Molecular Formula: C51H31N5
• Molecular Weight: 734.97 g/mol
• Exact Mass: 734.39
• IUPAC Name: 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-7-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)indolo[2,3-b]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-n3c4ccccc4c4cc5c6ccccc6n(-c6c([2H])c([2H])c7c8c([2H])c([2H])c([2H])c([2H])c8c8c([2H])c([2H])c([2H])c([2H])c8c7c6[2H])c5cc43)n2)c([2H])c1[2H]
• InChI: InChI=1S/C51H31N5/c1-3-15-32(16-4-1)49-52-50(33-17-5-2-6-18-33)54-51(53-49)56-46-26-14-12-24-41(46)44-30-43-40-23-11-13-25-45(40)55(47(43)31-48(44)56)34-27-28-39-37-21-8-7-19-35(37)36-20-9-10-22-38(36)42(39)29-34/h1-31H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,15D,16D,17D,18D,19D,20D,21D,22D,27D,28D,29D
• InChIKey: PNMBXTKZRZRZPI-WNHVSYSMSA-N
• XLogP: 12.86
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.97
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-7-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)indolo[2,3-b]carbazole?

The IUPAC name of 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-7-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)indolo[2,3-b]carbazole (CID 172513729) is 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-7-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)indolo[2,3-b]carbazole.

What is the SMILES notation for 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-7-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)indolo[2,3-b]carbazole?

The canonical SMILES for 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-7-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)indolo[2,3-b]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-n3c4ccccc4c4cc5c6ccccc6n(-c6c([2H])c([2H])c7c8c([2H])c([2H])c([2H])c([2H])c8c8c([2H])c([2H])c([2H])c([2H])c8c7c6[2H])c5cc43)n2)c([2H])c1[2H].

What is the InChIKey of 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-7-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)indolo[2,3-b]carbazole?

The InChIKey is PNMBXTKZRZRZPI-WNHVSYSMSA-N. The full InChI is InChI=1S/C51H31N5/c1-3-15-32(16-4-1)49-52-50(33-17-5-2-6-18-33)54-51(53-49)56-46-26-14-12-24-41(46)44-30-43-40-23-11-13-25-45(40)55(47(43)31-48(44)56)34-27-28-39-37-21-8-7-19-35(37)36-20-9-10-22-38(36)42(39)29-34/h1-31H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,15D,16D,17D,18D,19D,20D,21D,22D,27D,28D,29D.

What are the key properties of 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-7-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)indolo[2,3-b]carbazole?

5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-7-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)indolo[2,3-b]carbazole has a molecular weight of 734.97 g/mol, XLogP of 12.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-7-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)indolo[2,3-b]carbazole is sourced from PubChem (CID 172513729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).