1,4,5,6,7,8,9,10,11,12-decadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-2-yl]-N-(1,3,4,5,6,9,10-heptadeuteriophenanthren-2-yl)-3-[1,3,4,8,9-pentadeuterio-7-(2,3,4,5-tetradeuteriophenyl)dibenzofuran-2-yl]triphenylen-2-amine

C65H43NO — CID 177294753

About 1,4,5,6,7,8,9,10,11,12-decadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-2-yl]-N-(1,3,4,5,6,9,10-heptadeuteriophenanthren-2-yl)-3-[1,3,4,8,9-pentadeuterio-7-(2,3,4,5-tetradeuteriophenyl)dibenzofuran-2-yl]triphenylen-2-amine

1,4,5,6,7,8,9,10,11,12-decadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-2-yl]-N-(1,3,4,5,6,9,10-heptadeuteriophenanthren-2-yl)-3-[1,3,4,8,9-pentadeuterio-7-(2,3,4,5-tetradeuteriophenyl)dibenzofuran-2-yl]triphenylen-2-amine (PubChem CID 177294753) has the molecular formula C65H43NO and a molecular weight of 890.28 g/mol. Its IUPAC name is 1,4,5,6,7,8,9,10,11,12-decadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-2-yl]-N-(1,3,4,5,6,9,10-heptadeuteriophenanthren-2-yl)-3-[1,3,4,8,9-pentadeuterio-7-(2,3,4,5-tetradeuteriophenyl)dibenzofuran-2-yl]triphenylen-2-amine.

Molecular Properties

• Compound Name: 1,4,5,6,7,8,9,10,11,12-decadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-2-yl]-N-(1,3,4,5,6,9,10-heptadeuteriophenanthren-2-yl)-3-[1,3,4,8,9-pentadeuterio-7-(2,3,4,5-tetradeuteriophenyl)dibenzofuran-2-yl]triphenylen-2-amine
• PubChem CID: 177294753
• Molecular Formula: C65H43NO
• Molecular Weight: 890.28 g/mol
• Exact Mass: 889.56
• IUPAC Name: 1,4,5,6,7,8,9,10,11,12-decadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-2-yl]-N-(1,3,4,5,6,9,10-heptadeuteriophenanthren-2-yl)-3-[1,3,4,8,9-pentadeuterio-7-(2,3,4,5-tetradeuteriophenyl)dibenzofuran-2-yl]triphenylen-2-amine
• SMILES: [2H]CC1(C([2H])[2H])c2c([2H])c([2H])c([2H])c([2H])c2-c2c([2H])c([2H])c(N(c3c([2H])c([2H])c4c(c3[2H])c([2H])c([2H])c3ccc([2H])c([2H])c34)c3c(-c4c([2H])c([2H])c5oc6cc(-c7cc([2H])c([2H])c([2H])c7[2H])c([2H])c([2H])c6c5c4[2H])c([2H])c4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c5c4c3[2H])c([2H])c21
• InChI: InChI=1S/C65H43NO/c1-65(2)60-23-13-12-22-53(60)54-32-29-46(37-61(54)65)66(45-28-31-48-43(34-45)25-24-41-16-6-7-17-47(41)48)62-39-58-52-21-11-9-19-50(52)49-18-8-10-20-51(49)57(58)38-56(62)44-27-33-63-59(35-44)55-30-26-42(36-64(55)67-63)40-14-4-3-5-15-40/h3-39H,1-2H3/i1D,2D2,3D,4D,5D,7D,8D,9D,10D,11D,12D,13D,14D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D,37D,38D,39D
• InChIKey: BMMWOZHRVBIHLF-VSSAAISCSA-N
• XLogP: 18.46
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.28
LogP ≤ 5	18.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4,5,6,7,8,9,10,11,12-decadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-2-yl]-N-(1,3,4,5,6,9,10-heptadeuteriophenanthren-2-yl)-3-[1,3,4,8,9-pentadeuterio-7-(2,3,4,5-tetradeuteriophenyl)dibenzofuran-2-yl]triphenylen-2-amine?

The IUPAC name of 1,4,5,6,7,8,9,10,11,12-decadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-2-yl]-N-(1,3,4,5,6,9,10-heptadeuteriophenanthren-2-yl)-3-[1,3,4,8,9-pentadeuterio-7-(2,3,4,5-tetradeuteriophenyl)dibenzofuran-2-yl]triphenylen-2-amine (CID 177294753) is 1,4,5,6,7,8,9,10,11,12-decadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-2-yl]-N-(1,3,4,5,6,9,10-heptadeuteriophenanthren-2-yl)-3-[1,3,4,8,9-pentadeuterio-7-(2,3,4,5-tetradeuteriophenyl)dibenzofuran-2-yl]triphenylen-2-amine.

What is the SMILES notation for 1,4,5,6,7,8,9,10,11,12-decadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-2-yl]-N-(1,3,4,5,6,9,10-heptadeuteriophenanthren-2-yl)-3-[1,3,4,8,9-pentadeuterio-7-(2,3,4,5-tetradeuteriophenyl)dibenzofuran-2-yl]triphenylen-2-amine?

The canonical SMILES for 1,4,5,6,7,8,9,10,11,12-decadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-2-yl]-N-(1,3,4,5,6,9,10-heptadeuteriophenanthren-2-yl)-3-[1,3,4,8,9-pentadeuterio-7-(2,3,4,5-tetradeuteriophenyl)dibenzofuran-2-yl]triphenylen-2-amine is [2H]CC1(C([2H])[2H])c2c([2H])c([2H])c([2H])c([2H])c2-c2c([2H])c([2H])c(N(c3c([2H])c([2H])c4c(c3[2H])c([2H])c([2H])c3ccc([2H])c([2H])c34)c3c(-c4c([2H])c([2H])c5oc6cc(-c7cc([2H])c([2H])c([2H])c7[2H])c([2H])c([2H])c6c5c4[2H])c([2H])c4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c5c4c3[2H])c([2H])c21.

What is the InChIKey of 1,4,5,6,7,8,9,10,11,12-decadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-2-yl]-N-(1,3,4,5,6,9,10-heptadeuteriophenanthren-2-yl)-3-[1,3,4,8,9-pentadeuterio-7-(2,3,4,5-tetradeuteriophenyl)dibenzofuran-2-yl]triphenylen-2-amine?

The InChIKey is BMMWOZHRVBIHLF-VSSAAISCSA-N. The full InChI is InChI=1S/C65H43NO/c1-65(2)60-23-13-12-22-53(60)54-32-29-46(37-61(54)65)66(45-28-31-48-43(34-45)25-24-41-16-6-7-17-47(41)48)62-39-58-52-21-11-9-19-50(52)49-18-8-10-20-51(49)57(58)38-56(62)44-27-33-63-59(35-44)55-30-26-42(36-64(55)67-63)40-14-4-3-5-15-40/h3-39H,1-2H3/i1D,2D2,3D,4D,5D,7D,8D,9D,10D,11D,12D,13D,14D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D,37D,38D,39D.

What are the key properties of 1,4,5,6,7,8,9,10,11,12-decadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-2-yl]-N-(1,3,4,5,6,9,10-heptadeuteriophenanthren-2-yl)-3-[1,3,4,8,9-pentadeuterio-7-(2,3,4,5-tetradeuteriophenyl)dibenzofuran-2-yl]triphenylen-2-amine?

1,4,5,6,7,8,9,10,11,12-decadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-2-yl]-N-(1,3,4,5,6,9,10-heptadeuteriophenanthren-2-yl)-3-[1,3,4,8,9-pentadeuterio-7-(2,3,4,5-tetradeuteriophenyl)dibenzofuran-2-yl]triphenylen-2-amine has a molecular weight of 890.28 g/mol, XLogP of 18.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4,5,6,7,8,9,10,11,12-decadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-2-yl]-N-(1,3,4,5,6,9,10-heptadeuteriophenanthren-2-yl)-3-[1,3,4,8,9-pentadeuterio-7-(2,3,4,5-tetradeuteriophenyl)dibenzofuran-2-yl]triphenylen-2-amine is sourced from PubChem (CID 177294753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).