4,5,6,7,8,9,11-heptadeuterio-N,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]naphtho[2,1-g][1,3]benzoxazol-10-amine

C45H28N2O2 — CID 177119527

About 4,5,6,7,8,9,11-heptadeuterio-N,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]naphtho[2,1-g][1,3]benzoxazol-10-amine

4,5,6,7,8,9,11-heptadeuterio-N,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]naphtho[2,1-g][1,3]benzoxazol-10-amine (PubChem CID 177119527) has the molecular formula C45H28N2O2 and a molecular weight of 656.90 g/mol. Its IUPAC name is 4,5,6,7,8,9,11-heptadeuterio-N,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]naphtho[2,1-g][1,3]benzoxazol-10-amine.

Molecular Properties

• Compound Name: 4,5,6,7,8,9,11-heptadeuterio-N,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]naphtho[2,1-g][1,3]benzoxazol-10-amine
• PubChem CID: 177119527
• Molecular Formula: C45H28N2O2
• Molecular Weight: 656.90 g/mol
• Exact Mass: 656.39
• IUPAC Name: 4,5,6,7,8,9,11-heptadeuterio-N,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]naphtho[2,1-g][1,3]benzoxazol-10-amine
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc3c([2H])c([2H])c4c([2H])c([2H])c5c([2H])c([2H])c(N(c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6c([2H])c([2H])c(-c7c([2H])c([2H])c8c(oc9c([2H])c([2H])c([2H])c([2H])c98)c7[2H])c([2H])c6[2H])c([2H])c5c4c3o2)c([2H])c1[2H]
• InChI: InChI=1S/C45H28N2O2/c1-3-9-32(10-4-1)45-46-40-26-21-31-16-15-30-19-24-36(28-39(30)43(31)44(40)49-45)47(34-11-5-2-6-12-34)35-22-17-29(18-23-35)33-20-25-38-37-13-7-8-14-41(37)48-42(38)27-33/h1-28H/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
• InChIKey: ISKFSHDSAHEKRF-XLKZZZAPSA-N
• XLogP: 12.84
• TPSA: 42.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.90
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7,8,9,11-heptadeuterio-N,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]naphtho[2,1-g][1,3]benzoxazol-10-amine?

The IUPAC name of 4,5,6,7,8,9,11-heptadeuterio-N,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]naphtho[2,1-g][1,3]benzoxazol-10-amine (CID 177119527) is 4,5,6,7,8,9,11-heptadeuterio-N,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]naphtho[2,1-g][1,3]benzoxazol-10-amine.

What is the SMILES notation for 4,5,6,7,8,9,11-heptadeuterio-N,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]naphtho[2,1-g][1,3]benzoxazol-10-amine?

The canonical SMILES for 4,5,6,7,8,9,11-heptadeuterio-N,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]naphtho[2,1-g][1,3]benzoxazol-10-amine is [2H]c1c([2H])c([2H])c(-c2nc3c([2H])c([2H])c4c([2H])c([2H])c5c([2H])c([2H])c(N(c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6c([2H])c([2H])c(-c7c([2H])c([2H])c8c(oc9c([2H])c([2H])c([2H])c([2H])c98)c7[2H])c([2H])c6[2H])c([2H])c5c4c3o2)c([2H])c1[2H].

What is the InChIKey of 4,5,6,7,8,9,11-heptadeuterio-N,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]naphtho[2,1-g][1,3]benzoxazol-10-amine?

The InChIKey is ISKFSHDSAHEKRF-XLKZZZAPSA-N. The full InChI is InChI=1S/C45H28N2O2/c1-3-9-32(10-4-1)45-46-40-26-21-31-16-15-30-19-24-36(28-39(30)43(31)44(40)49-45)47(34-11-5-2-6-12-34)35-22-17-29(18-23-35)33-20-25-38-37-13-7-8-14-41(37)48-42(38)27-33/h1-28H/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.

What are the key properties of 4,5,6,7,8,9,11-heptadeuterio-N,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]naphtho[2,1-g][1,3]benzoxazol-10-amine?

4,5,6,7,8,9,11-heptadeuterio-N,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]naphtho[2,1-g][1,3]benzoxazol-10-amine has a molecular weight of 656.90 g/mol, XLogP of 12.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,7,8,9,11-heptadeuterio-N,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]naphtho[2,1-g][1,3]benzoxazol-10-amine is sourced from PubChem (CID 177119527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).