1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-(3-triphenylen-2-ylphenyl)carbazol-3-yl]carbazole

C48H30N2 — CID 164788576

About 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-(3-triphenylen-2-ylphenyl)carbazol-3-yl]carbazole

1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-(3-triphenylen-2-ylphenyl)carbazol-3-yl]carbazole (PubChem CID 164788576) has the molecular formula C48H30N2 and a molecular weight of 649.87 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-(3-triphenylen-2-ylphenyl)carbazol-3-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-(3-triphenylen-2-ylphenyl)carbazol-3-yl]carbazole
• PubChem CID: 164788576
• Molecular Formula: C48H30N2
• Molecular Weight: 649.87 g/mol
• Exact Mass: 649.34
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-(3-triphenylen-2-ylphenyl)carbazol-3-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c([2H])c([2H])c1n2-c1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
• InChI: InChI=1S/C48H30N2/c1-2-16-37-35(14-1)36-15-3-4-17-38(36)43-29-32(24-26-39(37)43)31-12-11-13-33(28-31)49-47-23-10-7-20-42(47)44-30-34(25-27-48(44)49)50-45-21-8-5-18-40(45)41-19-6-9-22-46(41)50/h1-30H/i5D,6D,7D,8D,9D,10D,18D,19D,20D,21D,22D,23D,25D,27D,30D
• InChIKey: UGHATPAWSRZQSW-SMBPJSHFSA-N
• XLogP: 13.01
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.87
LogP ≤ 5	13.01
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 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-(3-triphenylen-2-ylphenyl)carbazol-3-yl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-(3-triphenylen-2-ylphenyl)carbazol-3-yl]carbazole (CID 164788576) is 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-(3-triphenylen-2-ylphenyl)carbazol-3-yl]carbazole.

What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-(3-triphenylen-2-ylphenyl)carbazol-3-yl]carbazole?

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-(3-triphenylen-2-ylphenyl)carbazol-3-yl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c([2H])c([2H])c1n2-c1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.

What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-(3-triphenylen-2-ylphenyl)carbazol-3-yl]carbazole?

The InChIKey is UGHATPAWSRZQSW-SMBPJSHFSA-N. The full InChI is InChI=1S/C48H30N2/c1-2-16-37-35(14-1)36-15-3-4-17-38(36)43-29-32(24-26-39(37)43)31-12-11-13-33(28-31)49-47-23-10-7-20-42(47)44-30-34(25-27-48(44)49)50-45-21-8-5-18-40(45)41-19-6-9-22-46(41)50/h1-30H/i5D,6D,7D,8D,9D,10D,18D,19D,20D,21D,22D,23D,25D,27D,30D.

What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-(3-triphenylen-2-ylphenyl)carbazol-3-yl]carbazole?

1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-(3-triphenylen-2-ylphenyl)carbazol-3-yl]carbazole has a molecular weight of 649.87 g/mol, XLogP of 13.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-(3-triphenylen-2-ylphenyl)carbazol-3-yl]carbazole is sourced from PubChem (CID 164788576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).