1,2,4,5,6,7,8,9,10,11-decadeuterio-3-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]triphenylene

C44H28 — CID 166587695

About 1,2,4,5,6,7,8,9,10,11-decadeuterio-3-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]triphenylene

1,2,4,5,6,7,8,9,10,11-decadeuterio-3-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]triphenylene (PubChem CID 166587695) has the molecular formula C44H28 and a molecular weight of 583.87 g/mol. Its IUPAC name is 1,2,4,5,6,7,8,9,10,11-decadeuterio-3-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]triphenylene.

Molecular Properties

• Compound Name: 1,2,4,5,6,7,8,9,10,11-decadeuterio-3-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]triphenylene
• PubChem CID: 166587695
• Molecular Formula: C44H28
• Molecular Weight: 583.87 g/mol
• Exact Mass: 583.39
• IUPAC Name: 1,2,4,5,6,7,8,9,10,11-decadeuterio-3-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]triphenylene
• SMILES: [2H]c1cc2c(c([2H])c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1c1c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c21
• InChI: InChI=1S/C44H28/c1-2-14-29(15-3-1)43-38-22-10-12-24-40(38)44(41-25-13-11-23-39(41)43)37-21-9-4-16-31(37)30-26-27-36-34-19-6-5-17-32(34)33-18-7-8-20-35(33)42(36)28-30/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,20D,21D,22D,23D,24D,25D,26D,27D,28D
• InChIKey: KXFGPMRSJQDPOQ-VKSUOQHOSA-N
• XLogP: 12.45
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.87
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5,6,7,8,9,10,11-decadeuterio-3-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]triphenylene?

The IUPAC name of 1,2,4,5,6,7,8,9,10,11-decadeuterio-3-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]triphenylene (CID 166587695) is 1,2,4,5,6,7,8,9,10,11-decadeuterio-3-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]triphenylene.

What is the SMILES notation for 1,2,4,5,6,7,8,9,10,11-decadeuterio-3-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]triphenylene?

The canonical SMILES for 1,2,4,5,6,7,8,9,10,11-decadeuterio-3-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]triphenylene is [2H]c1cc2c(c([2H])c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1c1c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c21.

What is the InChIKey of 1,2,4,5,6,7,8,9,10,11-decadeuterio-3-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]triphenylene?

The InChIKey is KXFGPMRSJQDPOQ-VKSUOQHOSA-N. The full InChI is InChI=1S/C44H28/c1-2-14-29(15-3-1)43-38-22-10-12-24-40(38)44(41-25-13-11-23-39(41)43)37-21-9-4-16-31(37)30-26-27-36-34-19-6-5-17-32(34)33-18-7-8-20-35(33)42(36)28-30/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,20D,21D,22D,23D,24D,25D,26D,27D,28D.

What are the key properties of 1,2,4,5,6,7,8,9,10,11-decadeuterio-3-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]triphenylene?

1,2,4,5,6,7,8,9,10,11-decadeuterio-3-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]triphenylene has a molecular weight of 583.87 g/mol, XLogP of 12.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,4,5,6,7,8,9,10,11-decadeuterio-3-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]triphenylene is sourced from PubChem (CID 166587695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).