1,4,5,6,7,9,11,12-octadeuterio-N-[1,3,4,5,7,8-hexadeuterio-9-(2,3,5,6-tetradeuteriophenyl)-9-(2,3,6-trideuteriophenyl)fluoren-2-yl]-N-[2,4,5,6,8-pentadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-3-yl]-3-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]triphenylen-2-amine

C76H53N — CID 177294768

About 1,4,5,6,7,9,11,12-octadeuterio-N-[1,3,4,5,7,8-hexadeuterio-9-(2,3,5,6-tetradeuteriophenyl)-9-(2,3,6-trideuteriophenyl)fluoren-2-yl]-N-[2,4,5,6,8-pentadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-3-yl]-3-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]triphenylen-2-amine

1,4,5,6,7,9,11,12-octadeuterio-N-[1,3,4,5,7,8-hexadeuterio-9-(2,3,5,6-tetradeuteriophenyl)-9-(2,3,6-trideuteriophenyl)fluoren-2-yl]-N-[2,4,5,6,8-pentadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-3-yl]-3-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]triphenylen-2-amine (PubChem CID 177294768) has the molecular formula C76H53N and a molecular weight of 1022.52 g/mol. Its IUPAC name is 1,4,5,6,7,9,11,12-octadeuterio-N-[1,3,4,5,7,8-hexadeuterio-9-(2,3,5,6-tetradeuteriophenyl)-9-(2,3,6-trideuteriophenyl)fluoren-2-yl]-N-[2,4,5,6,8-pentadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-3-yl]-3-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]triphenylen-2-amine.

Molecular Properties

• Compound Name: 1,4,5,6,7,9,11,12-octadeuterio-N-[1,3,4,5,7,8-hexadeuterio-9-(2,3,5,6-tetradeuteriophenyl)-9-(2,3,6-trideuteriophenyl)fluoren-2-yl]-N-[2,4,5,6,8-pentadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-3-yl]-3-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]triphenylen-2-amine
• PubChem CID: 177294768
• Molecular Formula: C76H53N
• Molecular Weight: 1022.52 g/mol
• Exact Mass: 1021.68
• IUPAC Name: 1,4,5,6,7,9,11,12-octadeuterio-N-[1,3,4,5,7,8-hexadeuterio-9-(2,3,5,6-tetradeuteriophenyl)-9-(2,3,6-trideuteriophenyl)fluoren-2-yl]-N-[2,4,5,6,8-pentadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-3-yl]-3-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]triphenylen-2-amine
• SMILES: [2H]CC1(C([2H])[2H])c2cc([2H])c(N(c3c([2H])c([2H])c4c(c3[2H])C(c3c([2H])ccc([2H])c3[2H])(c3c([2H])c([2H])cc([2H])c3[2H])c3c([2H])c([2H])cc([2H])c3-4)c3c(-c4c([2H])c([2H])c([2H])c(-c5c([2H])c([2H])c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c([2H])c5[2H])c4[2H])c([2H])c4c5c([2H])c([2H])c([2H])cc5c5c([2H])cc([2H])c([2H])c5c4c3[2H])c([2H])c2-c2c([2H])c([2H])cc([2H])c21
• InChI: InChI=1S/C76H53N/c1-75(2)70-35-18-16-34-64(70)69-46-57(42-44-71(69)75)77(58-41-43-65-63-33-17-19-36-72(63)76(73(65)47-58,55-25-8-4-9-26-55)56-27-10-5-11-28-56)74-49-68-62-32-15-13-30-60(62)59-29-12-14-31-61(59)67(68)48-66(74)54-24-20-23-53(45-54)52-39-37-51(38-40-52)50-21-6-3-7-22-50/h3-49H,1-2H3/i1D,2D2,3D,6D,7D,8D,9D,10D,12D,14D,15D,16D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,30D,31D,32D,33D,34D,35D,36D,37D,38D,39D,40D,41D,42D,43D,45D,46D,47D,48D,49D
• InChIKey: DJHHKGDTBVLOAY-WDNIDZIQSA-N
• XLogP: 20.29
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1022.52
LogP ≤ 5	20.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4,5,6,7,9,11,12-octadeuterio-N-[1,3,4,5,7,8-hexadeuterio-9-(2,3,5,6-tetradeuteriophenyl)-9-(2,3,6-trideuteriophenyl)fluoren-2-yl]-N-[2,4,5,6,8-pentadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-3-yl]-3-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]triphenylen-2-amine?

The IUPAC name of 1,4,5,6,7,9,11,12-octadeuterio-N-[1,3,4,5,7,8-hexadeuterio-9-(2,3,5,6-tetradeuteriophenyl)-9-(2,3,6-trideuteriophenyl)fluoren-2-yl]-N-[2,4,5,6,8-pentadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-3-yl]-3-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]triphenylen-2-amine (CID 177294768) is 1,4,5,6,7,9,11,12-octadeuterio-N-[1,3,4,5,7,8-hexadeuterio-9-(2,3,5,6-tetradeuteriophenyl)-9-(2,3,6-trideuteriophenyl)fluoren-2-yl]-N-[2,4,5,6,8-pentadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-3-yl]-3-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]triphenylen-2-amine.

What is the SMILES notation for 1,4,5,6,7,9,11,12-octadeuterio-N-[1,3,4,5,7,8-hexadeuterio-9-(2,3,5,6-tetradeuteriophenyl)-9-(2,3,6-trideuteriophenyl)fluoren-2-yl]-N-[2,4,5,6,8-pentadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-3-yl]-3-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]triphenylen-2-amine?

The canonical SMILES for 1,4,5,6,7,9,11,12-octadeuterio-N-[1,3,4,5,7,8-hexadeuterio-9-(2,3,5,6-tetradeuteriophenyl)-9-(2,3,6-trideuteriophenyl)fluoren-2-yl]-N-[2,4,5,6,8-pentadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-3-yl]-3-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]triphenylen-2-amine is [2H]CC1(C([2H])[2H])c2cc([2H])c(N(c3c([2H])c([2H])c4c(c3[2H])C(c3c([2H])ccc([2H])c3[2H])(c3c([2H])c([2H])cc([2H])c3[2H])c3c([2H])c([2H])cc([2H])c3-4)c3c(-c4c([2H])c([2H])c([2H])c(-c5c([2H])c([2H])c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c([2H])c5[2H])c4[2H])c([2H])c4c5c([2H])c([2H])c([2H])cc5c5c([2H])cc([2H])c([2H])c5c4c3[2H])c([2H])c2-c2c([2H])c([2H])cc([2H])c21.

What is the InChIKey of 1,4,5,6,7,9,11,12-octadeuterio-N-[1,3,4,5,7,8-hexadeuterio-9-(2,3,5,6-tetradeuteriophenyl)-9-(2,3,6-trideuteriophenyl)fluoren-2-yl]-N-[2,4,5,6,8-pentadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-3-yl]-3-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]triphenylen-2-amine?

The InChIKey is DJHHKGDTBVLOAY-WDNIDZIQSA-N. The full InChI is InChI=1S/C76H53N/c1-75(2)70-35-18-16-34-64(70)69-46-57(42-44-71(69)75)77(58-41-43-65-63-33-17-19-36-72(63)76(73(65)47-58,55-25-8-4-9-26-55)56-27-10-5-11-28-56)74-49-68-62-32-15-13-30-60(62)59-29-12-14-31-61(59)67(68)48-66(74)54-24-20-23-53(45-54)52-39-37-51(38-40-52)50-21-6-3-7-22-50/h3-49H,1-2H3/i1D,2D2,3D,6D,7D,8D,9D,10D,12D,14D,15D,16D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,30D,31D,32D,33D,34D,35D,36D,37D,38D,39D,40D,41D,42D,43D,45D,46D,47D,48D,49D.

What are the key properties of 1,4,5,6,7,9,11,12-octadeuterio-N-[1,3,4,5,7,8-hexadeuterio-9-(2,3,5,6-tetradeuteriophenyl)-9-(2,3,6-trideuteriophenyl)fluoren-2-yl]-N-[2,4,5,6,8-pentadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-3-yl]-3-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]triphenylen-2-amine?

1,4,5,6,7,9,11,12-octadeuterio-N-[1,3,4,5,7,8-hexadeuterio-9-(2,3,5,6-tetradeuteriophenyl)-9-(2,3,6-trideuteriophenyl)fluoren-2-yl]-N-[2,4,5,6,8-pentadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-3-yl]-3-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]triphenylen-2-amine has a molecular weight of 1022.52 g/mol, XLogP of 20.29, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4,5,6,7,9,11,12-octadeuterio-N-[1,3,4,5,7,8-hexadeuterio-9-(2,3,5,6-tetradeuteriophenyl)-9-(2,3,6-trideuteriophenyl)fluoren-2-yl]-N-[2,4,5,6,8-pentadeuterio-9-(deuteriomethyl)-9-(dideuteriomethyl)fluoren-3-yl]-3-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]triphenylen-2-amine is sourced from PubChem (CID 177294768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).