9-[3-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-9H-fluoren-4-yl]carbazole

C51H33N — CID 165169634

About 9-[3-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-9H-fluoren-4-yl]carbazole

9-[3-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-9H-fluoren-4-yl]carbazole (PubChem CID 165169634) has the molecular formula C51H33N and a molecular weight of 672.91 g/mol. Its IUPAC name is 9-[3-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-9H-fluoren-4-yl]carbazole.

Molecular Properties

• Compound Name: 9-[3-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-9H-fluoren-4-yl]carbazole
• PubChem CID: 165169634
• Molecular Formula: C51H33N
• Molecular Weight: 672.91 g/mol
• Exact Mass: 672.34
• IUPAC Name: 9-[3-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-9H-fluoren-4-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5c(c4-n4c6ccccc6c6ccccc64)-c4ccccc4C5)cc3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C51H33N/c1-2-14-34(15-3-1)48-42-20-6-8-22-44(42)49(45-23-9-7-21-43(45)48)35-28-26-33(27-29-35)39-31-30-37-32-36-16-4-5-17-38(36)50(37)51(39)52-46-24-12-10-18-40(46)41-19-11-13-25-47(41)52/h1-31H,32H2/i1D,2D,3D,6D,7D,8D,9D,14D,15D,20D,21D,22D,23D
• InChIKey: DUYSQQAUTWLKSE-UCEWURINSA-N
• XLogP: 13.66
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.91
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-[3-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-9H-fluoren-4-yl]carbazole (CID 165169634) is 9-[3-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-9H-fluoren-4-yl]carbazole.

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

The canonical SMILES for 9-[3-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-9H-fluoren-4-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5c(c4-n4c6ccccc6c6ccccc64)-c4ccccc4C5)cc3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

What is the InChIKey of 9-[3-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-9H-fluoren-4-yl]carbazole?

The InChIKey is DUYSQQAUTWLKSE-UCEWURINSA-N. The full InChI is InChI=1S/C51H33N/c1-2-14-34(15-3-1)48-42-20-6-8-22-44(42)49(45-23-9-7-21-43(45)48)35-28-26-33(27-29-35)39-31-30-37-32-36-16-4-5-17-38(36)50(37)51(39)52-46-24-12-10-18-40(46)41-19-11-13-25-47(41)52/h1-31H,32H2/i1D,2D,3D,6D,7D,8D,9D,14D,15D,20D,21D,22D,23D.

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

9-[3-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-9H-fluoren-4-yl]carbazole has a molecular weight of 672.91 g/mol, XLogP of 13.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-9H-fluoren-4-yl]carbazole is sourced from PubChem (CID 165169634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).