1,2,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7-heptadeuteriocarbazol-9-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]dibenzofuran-3-amine

C62H40N2O — CID 176607814

About 1,2,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7-heptadeuteriocarbazol-9-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]dibenzofuran-3-amine

1,2,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7-heptadeuteriocarbazol-9-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]dibenzofuran-3-amine (PubChem CID 176607814) has the molecular formula C62H40N2O and a molecular weight of 868.25 g/mol. Its IUPAC name is 1,2,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7-heptadeuteriocarbazol-9-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]dibenzofuran-3-amine.

Molecular Properties

• Compound Name: 1,2,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7-heptadeuteriocarbazol-9-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]dibenzofuran-3-amine
• PubChem CID: 176607814
• Molecular Formula: C62H40N2O
• Molecular Weight: 868.25 g/mol
• Exact Mass: 867.56
• IUPAC Name: 1,2,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7-heptadeuteriocarbazol-9-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]dibenzofuran-3-amine
• SMILES: [2H]c1cc2c(c([2H])c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1c([2H])c([2H])c([2H])c([2H])c1-c1c(N(c2c([2H])c([2H])c(-c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c3[2H])c([2H])c2[2H])c2c([2H])c([2H])c(-c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c3[2H])c([2H])c2[2H])c([2H])c([2H])c2c1oc1c([2H])c([2H])c([2H])c([2H])c12
• InChI: InChI=1S/C62H40N2O/c1-3-15-45-39-47(27-25-41(45)13-1)43-29-33-49(34-30-43)63(50-35-31-44(32-36-50)48-28-26-42-14-2-4-16-46(42)40-48)59-38-37-54-53-19-8-12-24-60(53)65-62(54)61(59)55-20-7-11-23-58(55)64-56-21-9-5-17-51(56)52-18-6-10-22-57(52)64/h1-40H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D,36D,37D,38D,39D,40D
• InChIKey: IQCDUWXUFIOCAI-UUSNVAHRSA-N
• XLogP: 17.46
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.25
LogP ≤ 5	17.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1,2,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7-heptadeuteriocarbazol-9-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]dibenzofuran-3-amine?

The IUPAC name of 1,2,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7-heptadeuteriocarbazol-9-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]dibenzofuran-3-amine (CID 176607814) is 1,2,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7-heptadeuteriocarbazol-9-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]dibenzofuran-3-amine.

What is the SMILES notation for 1,2,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7-heptadeuteriocarbazol-9-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]dibenzofuran-3-amine?

The canonical SMILES for 1,2,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7-heptadeuteriocarbazol-9-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]dibenzofuran-3-amine is [2H]c1cc2c(c([2H])c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1c([2H])c([2H])c([2H])c([2H])c1-c1c(N(c2c([2H])c([2H])c(-c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c3[2H])c([2H])c2[2H])c2c([2H])c([2H])c(-c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c3[2H])c([2H])c2[2H])c([2H])c([2H])c2c1oc1c([2H])c([2H])c([2H])c([2H])c12.

What is the InChIKey of 1,2,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7-heptadeuteriocarbazol-9-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]dibenzofuran-3-amine?

The InChIKey is IQCDUWXUFIOCAI-UUSNVAHRSA-N. The full InChI is InChI=1S/C62H40N2O/c1-3-15-45-39-47(27-25-41(45)13-1)43-29-33-49(34-30-43)63(50-35-31-44(32-36-50)48-28-26-42-14-2-4-16-46(42)40-48)59-38-37-54-53-19-8-12-24-60(53)65-62(54)61(59)55-20-7-11-23-58(55)64-56-21-9-5-17-51(56)52-18-6-10-22-57(52)64/h1-40H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D,36D,37D,38D,39D,40D.

What are the key properties of 1,2,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7-heptadeuteriocarbazol-9-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]dibenzofuran-3-amine?

1,2,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7-heptadeuteriocarbazol-9-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]dibenzofuran-3-amine has a molecular weight of 868.25 g/mol, XLogP of 17.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7-heptadeuteriocarbazol-9-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]dibenzofuran-3-amine is sourced from PubChem (CID 176607814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).