2,3,4,5,7-pentadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-1-amine

C60H40N2S — CID 177286562

About 2,3,4,5,7-pentadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-1-amine

2,3,4,5,7-pentadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-1-amine (PubChem CID 177286562) has the molecular formula C60H40N2S and a molecular weight of 861.31 g/mol. Its IUPAC name is 2,3,4,5,7-pentadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-1-amine.

Molecular Properties

• Compound Name: 2,3,4,5,7-pentadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-1-amine
• PubChem CID: 177286562
• Molecular Formula: C60H40N2S
• Molecular Weight: 861.31 g/mol
• Exact Mass: 860.54
• IUPAC Name: 2,3,4,5,7-pentadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-1-amine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c([2H])c(N(c3c([2H])c([2H])c([2H])c4c3sc3c([2H])c([2H])c([2H])c([2H])c34)c3c([2H])c([2H])c([2H])c4c5c([2H])c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c([2H])c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c5n(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c34)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C60H40N2S/c1-6-20-41(21-7-1)45-36-46(42-22-8-2-9-23-42)38-49(37-45)61(56-34-19-32-52-50-30-16-17-35-57(50)63-60(52)56)55-33-18-31-51-54-40-47(43-24-10-3-11-25-43)39-53(44-26-12-4-13-27-44)58(54)62(59(51)55)48-28-14-5-15-29-48/h1-40H/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,39D,40D
• InChIKey: YWYWUERWXWAXJR-MHDVMFAJSA-N
• XLogP: 17.29
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.31
LogP ≤ 5	17.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,7-pentadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-1-amine?

The IUPAC name of 2,3,4,5,7-pentadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-1-amine (CID 177286562) is 2,3,4,5,7-pentadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-1-amine.

What is the SMILES notation for 2,3,4,5,7-pentadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-1-amine?

The canonical SMILES for 2,3,4,5,7-pentadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-1-amine is [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c([2H])c(N(c3c([2H])c([2H])c([2H])c4c3sc3c([2H])c([2H])c([2H])c([2H])c34)c3c([2H])c([2H])c([2H])c4c5c([2H])c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c([2H])c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c5n(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c34)c2[2H])c([2H])c1[2H].

What is the InChIKey of 2,3,4,5,7-pentadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-1-amine?

The InChIKey is YWYWUERWXWAXJR-MHDVMFAJSA-N. The full InChI is InChI=1S/C60H40N2S/c1-6-20-41(21-7-1)45-36-46(42-22-8-2-9-23-42)38-49(37-45)61(56-34-19-32-52-50-30-16-17-35-57(50)63-60(52)56)55-33-18-31-51-54-40-47(43-24-10-3-11-25-43)39-53(44-26-12-4-13-27-44)58(54)62(59(51)55)48-28-14-5-15-29-48/h1-40H/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,39D,40D.

What are the key properties of 2,3,4,5,7-pentadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-1-amine?

2,3,4,5,7-pentadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-1-amine has a molecular weight of 861.31 g/mol, XLogP of 17.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,7-pentadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6,8,9-tris(2,3,4,5,6-pentadeuteriophenyl)-N-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-1-amine is sourced from PubChem (CID 177286562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).