1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(8-phenyldibenzofuran-4-yl)phenyl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]carbazole

C63H38N4O — CID 177130467

About 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(8-phenyldibenzofuran-4-yl)phenyl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]carbazole

1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(8-phenyldibenzofuran-4-yl)phenyl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 177130467) has the molecular formula C63H38N4O and a molecular weight of 874.07 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(8-phenyldibenzofuran-4-yl)phenyl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(8-phenyldibenzofuran-4-yl)phenyl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]carbazole
• PubChem CID: 177130467
• Molecular Formula: C63H38N4O
• Molecular Weight: 874.07 g/mol
• Exact Mass: 873.35
• IUPAC Name: 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(8-phenyldibenzofuran-4-yl)phenyl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]carbazole
• SMILES: [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccccc1-c1nc(-c2cccc(-c3cccc4c3oc3ccc(-c5ccccc5)cc34)c2)nc(-c2ccc3c4ccccc4c4ccccc4c3c2)n1
• InChI: InChI=1S/C63H38N4O/c1-2-16-39(17-3-1)40-33-35-59-55(37-40)52-28-15-27-44(60(52)68-59)41-18-14-19-42(36-41)61-64-62(43-32-34-49-47-22-5-4-20-45(47)46-21-6-7-23-48(46)54(49)38-43)66-63(65-61)53-26-10-13-31-58(53)67-56-29-11-8-24-50(56)51-25-9-12-30-57(51)67/h1-38H/i8D,9D,11D,24D,25D,29D,30D
• InChIKey: ACVKVVHQVDPQPY-MMWGUGICSA-N
• XLogP: 16.66
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.07
LogP ≤ 5	16.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(8-phenyldibenzofuran-4-yl)phenyl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]carbazole?

The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(8-phenyldibenzofuran-4-yl)phenyl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]carbazole (CID 177130467) is 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(8-phenyldibenzofuran-4-yl)phenyl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]carbazole.

What is the SMILES notation for 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(8-phenyldibenzofuran-4-yl)phenyl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]carbazole?

The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(8-phenyldibenzofuran-4-yl)phenyl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]carbazole is [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccccc1-c1nc(-c2cccc(-c3cccc4c3oc3ccc(-c5ccccc5)cc34)c2)nc(-c2ccc3c4ccccc4c4ccccc4c3c2)n1.

What is the InChIKey of 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(8-phenyldibenzofuran-4-yl)phenyl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]carbazole?

The InChIKey is ACVKVVHQVDPQPY-MMWGUGICSA-N. The full InChI is InChI=1S/C63H38N4O/c1-2-16-39(17-3-1)40-33-35-59-55(37-40)52-28-15-27-44(60(52)68-59)41-18-14-19-42(36-41)61-64-62(43-32-34-49-47-22-5-4-20-45(47)46-21-6-7-23-48(46)54(49)38-43)66-63(65-61)53-26-10-13-31-58(53)67-56-29-11-8-24-50(56)51-25-9-12-30-57(51)67/h1-38H/i8D,9D,11D,24D,25D,29D,30D.

What are the key properties of 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(8-phenyldibenzofuran-4-yl)phenyl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]carbazole?

1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(8-phenyldibenzofuran-4-yl)phenyl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]carbazole has a molecular weight of 874.07 g/mol, XLogP of 16.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(8-phenyldibenzofuran-4-yl)phenyl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 177130467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).