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

C62H40N2O — CID 176607824

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

2,3,6,7,8,9-hexadeuterio-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]dibenzofuran-1-amine (PubChem CID 176607824) has the molecular formula C62H40N2O and a molecular weight of 869.26 g/mol. Its IUPAC name is 2,3,6,7,8,9-hexadeuterio-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]dibenzofuran-1-amine.

Molecular Properties

• Compound Name: 2,3,6,7,8,9-hexadeuterio-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]dibenzofuran-1-amine
• PubChem CID: 176607824
• Molecular Formula: C62H40N2O
• Molecular Weight: 869.26 g/mol
• Exact Mass: 868.57
• IUPAC Name: 2,3,6,7,8,9-hexadeuterio-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]dibenzofuran-1-amine
• SMILES: [2H]c1c([2H])c(-c2c([2H])c([2H])c(N(c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c3[2H])c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c3[2H])c3c2oc2c([2H])c([2H])c([2H])c([2H])c23)c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C62H40N2O/c1-3-20-49-41(14-1)16-12-25-51(49)43-30-34-46(35-31-43)63(47-36-32-44(33-37-47)52-26-13-17-42-15-2-4-21-50(42)52)59-39-38-53(62-61(59)56-24-7-10-29-60(56)65-62)45-18-11-19-48(40-45)64-57-27-8-5-22-54(57)55-23-6-9-28-58(55)64/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: IPGOGZWUKPWGDA-MHDVMFAJSA-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	869.26
LogP ≤ 5	17.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2,3,6,7,8,9-hexadeuterio-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]dibenzofuran-1-amine (CID 176607824) is 2,3,6,7,8,9-hexadeuterio-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]dibenzofuran-1-amine.

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

The canonical SMILES for 2,3,6,7,8,9-hexadeuterio-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]dibenzofuran-1-amine is [2H]c1c([2H])c(-c2c([2H])c([2H])c(N(c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c3[2H])c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c3[2H])c3c2oc2c([2H])c([2H])c([2H])c([2H])c23)c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c1[2H].

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

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

2,3,6,7,8,9-hexadeuterio-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]dibenzofuran-1-amine has a molecular weight of 869.26 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 2,3,6,7,8,9-hexadeuterio-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]dibenzofuran-1-amine is sourced from PubChem (CID 176607824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).