1,3,4,5,6,7,8-heptadeuterio-N-[2,3,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]dibenzothiophen-1-yl]-N,9-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-amine

C54H34N2S2 — CID 176824642

About 1,3,4,5,6,7,8-heptadeuterio-N-[2,3,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]dibenzothiophen-1-yl]-N,9-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-amine

1,3,4,5,6,7,8-heptadeuterio-N-[2,3,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]dibenzothiophen-1-yl]-N,9-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-amine (PubChem CID 176824642) has the molecular formula C54H34N2S2 and a molecular weight of 809.22 g/mol. Its IUPAC name is 1,3,4,5,6,7,8-heptadeuterio-N-[2,3,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]dibenzothiophen-1-yl]-N,9-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-amine.

Molecular Properties

• Compound Name: 1,3,4,5,6,7,8-heptadeuterio-N-[2,3,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]dibenzothiophen-1-yl]-N,9-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-amine
• PubChem CID: 176824642
• Molecular Formula: C54H34N2S2
• Molecular Weight: 809.22 g/mol
• Exact Mass: 808.43
• IUPAC Name: 1,3,4,5,6,7,8-heptadeuterio-N-[2,3,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]dibenzothiophen-1-yl]-N,9-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-amine
• SMILES: [2H]c1c([2H])c([2H])c(N(c2c([2H])c([2H])c3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3c2[2H])c2c([2H])c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3-c3c([2H])c([2H])c([2H])c4sc5c([2H])c([2H])c([2H])c([2H])c5c34)c3sc4c([2H])c([2H])c([2H])c([2H])c4c23)c([2H])c1[2H]
• InChI: InChI=1S/C54H34N2S2/c1-3-16-35(17-4-1)55(37-30-31-41-40-22-9-12-26-46(40)56(48(41)34-37)36-18-5-2-6-19-36)47-33-32-43(54-53(47)45-24-11-14-28-50(45)58-54)39-21-8-7-20-38(39)42-25-15-29-51-52(42)44-23-10-13-27-49(44)57-51/h1-34H/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
• InChIKey: BSAVSTAGQULGRT-DZILRNTESA-N
• XLogP: 16.32
• TPSA: 8.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.22
LogP ≤ 5	16.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1,3,4,5,6,7,8-heptadeuterio-N-[2,3,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]dibenzothiophen-1-yl]-N,9-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-amine (CID 176824642) is 1,3,4,5,6,7,8-heptadeuterio-N-[2,3,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]dibenzothiophen-1-yl]-N,9-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-amine.

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

The canonical SMILES for 1,3,4,5,6,7,8-heptadeuterio-N-[2,3,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]dibenzothiophen-1-yl]-N,9-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-amine is [2H]c1c([2H])c([2H])c(N(c2c([2H])c([2H])c3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3c2[2H])c2c([2H])c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3-c3c([2H])c([2H])c([2H])c4sc5c([2H])c([2H])c([2H])c([2H])c5c34)c3sc4c([2H])c([2H])c([2H])c([2H])c4c23)c([2H])c1[2H].

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

The InChIKey is BSAVSTAGQULGRT-DZILRNTESA-N. The full InChI is InChI=1S/C54H34N2S2/c1-3-16-35(17-4-1)55(37-30-31-41-40-22-9-12-26-46(40)56(48(41)34-37)36-18-5-2-6-19-36)47-33-32-43(54-53(47)45-24-11-14-28-50(45)58-54)39-21-8-7-20-38(39)42-25-15-29-51-52(42)44-23-10-13-27-49(44)57-51/h1-34H/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.

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

1,3,4,5,6,7,8-heptadeuterio-N-[2,3,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]dibenzothiophen-1-yl]-N,9-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-amine has a molecular weight of 809.22 g/mol, XLogP of 16.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,4,5,6,7,8-heptadeuterio-N-[2,3,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]dibenzothiophen-1-yl]-N,9-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-amine is sourced from PubChem (CID 176824642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).