1,3,4,5,7-pentadeuterio-N-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazol-2-amine

C60H38N2S — CID 177286535

About 1,3,4,5,7-pentadeuterio-N-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazol-2-amine

1,3,4,5,7-pentadeuterio-N-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazol-2-amine (PubChem CID 177286535) has the molecular formula C60H38N2S and a molecular weight of 857.28 g/mol. Its IUPAC name is 1,3,4,5,7-pentadeuterio-N-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazol-2-amine.

Molecular Properties

• Compound Name: 1,3,4,5,7-pentadeuterio-N-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazol-2-amine
• PubChem CID: 177286535
• Molecular Formula: C60H38N2S
• Molecular Weight: 857.28 g/mol
• Exact Mass: 856.51
• IUPAC Name: 1,3,4,5,7-pentadeuterio-N-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazol-2-amine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c(c2[2H])c2c([2H])c([2H])c(N(c4c([2H])c([2H])c5c(sc6c([2H])c([2H])c([2H])c([2H])c65)c4[2H])c4c([2H])c([2H])c5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c6c5c4[2H])c([2H])c2n3-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C60H38N2S/c1-4-16-39(17-5-1)41-34-54(40-18-6-2-7-19-40)60-56(35-41)51-32-29-44(37-57(51)62(60)42-20-8-3-9-21-42)61(45-30-33-53-52-26-14-15-27-58(52)63-59(53)38-45)43-28-31-50-48-24-11-10-22-46(48)47-23-12-13-25-49(47)55(50)36-43/h1-38H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D,36D,37D,38D
• InChIKey: TUJMADLKAOJAKE-HHLOQUTMSA-N
• XLogP: 17.42
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.28
LogP ≤ 5	17.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,7-pentadeuterio-N-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazol-2-amine?

The IUPAC name of 1,3,4,5,7-pentadeuterio-N-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazol-2-amine (CID 177286535) is 1,3,4,5,7-pentadeuterio-N-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazol-2-amine.

What is the SMILES notation for 1,3,4,5,7-pentadeuterio-N-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazol-2-amine?

The canonical SMILES for 1,3,4,5,7-pentadeuterio-N-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazol-2-amine is [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c(c2[2H])c2c([2H])c([2H])c(N(c4c([2H])c([2H])c5c(sc6c([2H])c([2H])c([2H])c([2H])c65)c4[2H])c4c([2H])c([2H])c5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c6c5c4[2H])c([2H])c2n3-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 1,3,4,5,7-pentadeuterio-N-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazol-2-amine?

The InChIKey is TUJMADLKAOJAKE-HHLOQUTMSA-N. The full InChI is InChI=1S/C60H38N2S/c1-4-16-39(17-5-1)41-34-54(40-18-6-2-7-19-40)60-56(35-41)51-32-29-44(37-57(51)62(60)42-20-8-3-9-21-42)61(45-30-33-53-52-26-14-15-27-58(52)63-59(53)38-45)43-28-31-50-48-24-11-10-22-46(48)47-23-12-13-25-49(47)55(50)36-43/h1-38H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D,36D,37D,38D.

What are the key properties of 1,3,4,5,7-pentadeuterio-N-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazol-2-amine?

1,3,4,5,7-pentadeuterio-N-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazol-2-amine has a molecular weight of 857.28 g/mol, XLogP of 17.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,4,5,7-pentadeuterio-N-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazol-2-amine is sourced from PubChem (CID 177286535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).