9-[7-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-4-phenyldibenzofuran-2-yl]-1,3,4,5,6,8-hexadeuteriocarbazole

C57H36N4O — CID 169007877

About 9-[7-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-4-phenyldibenzofuran-2-yl]-1,3,4,5,6,8-hexadeuteriocarbazole

9-[7-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-4-phenyldibenzofuran-2-yl]-1,3,4,5,6,8-hexadeuteriocarbazole (PubChem CID 169007877) has the molecular formula C57H36N4O and a molecular weight of 798.98 g/mol. Its IUPAC name is 9-[7-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-4-phenyldibenzofuran-2-yl]-1,3,4,5,6,8-hexadeuteriocarbazole.

Molecular Properties

• Compound Name: 9-[7-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-4-phenyldibenzofuran-2-yl]-1,3,4,5,6,8-hexadeuteriocarbazole
• PubChem CID: 169007877
• Molecular Formula: C57H36N4O
• Molecular Weight: 798.98 g/mol
• Exact Mass: 798.33
• IUPAC Name: 9-[7-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-4-phenyldibenzofuran-2-yl]-1,3,4,5,6,8-hexadeuteriocarbazole
• SMILES: [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])cc([2H])c1n2-c1cc(-c2ccccc2)c2oc3cc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)ccc3c2c1
• InChI: InChI=1S/C57H36N4O/c1-4-14-37(15-5-1)39-24-28-42(29-25-39)55-58-56(43-30-26-40(27-31-43)38-16-6-2-7-17-38)60-57(59-55)44-32-33-48-50-36-45(35-49(41-18-8-3-9-19-41)54(50)62-53(48)34-44)61-51-22-12-10-20-46(51)47-21-11-13-23-52(47)61/h1-36H/i10D,11D,20D,21D,22D,23D
• InChIKey: AIDABDJYDMIVSN-UNRWONNESA-N
• XLogP: 14.87
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.98
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[7-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-4-phenyldibenzofuran-2-yl]-1,3,4,5,6,8-hexadeuteriocarbazole?

The IUPAC name of 9-[7-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-4-phenyldibenzofuran-2-yl]-1,3,4,5,6,8-hexadeuteriocarbazole (CID 169007877) is 9-[7-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-4-phenyldibenzofuran-2-yl]-1,3,4,5,6,8-hexadeuteriocarbazole.

What is the SMILES notation for 9-[7-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-4-phenyldibenzofuran-2-yl]-1,3,4,5,6,8-hexadeuteriocarbazole?

The canonical SMILES for 9-[7-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-4-phenyldibenzofuran-2-yl]-1,3,4,5,6,8-hexadeuteriocarbazole is [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])cc([2H])c1n2-c1cc(-c2ccccc2)c2oc3cc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)ccc3c2c1.

What is the InChIKey of 9-[7-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-4-phenyldibenzofuran-2-yl]-1,3,4,5,6,8-hexadeuteriocarbazole?

The InChIKey is AIDABDJYDMIVSN-UNRWONNESA-N. The full InChI is InChI=1S/C57H36N4O/c1-4-14-37(15-5-1)39-24-28-42(29-25-39)55-58-56(43-30-26-40(27-31-43)38-16-6-2-7-17-38)60-57(59-55)44-32-33-48-50-36-45(35-49(41-18-8-3-9-19-41)54(50)62-53(48)34-44)61-51-22-12-10-20-46(51)47-21-11-13-23-52(47)61/h1-36H/i10D,11D,20D,21D,22D,23D.

What are the key properties of 9-[7-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-4-phenyldibenzofuran-2-yl]-1,3,4,5,6,8-hexadeuteriocarbazole?

9-[7-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-4-phenyldibenzofuran-2-yl]-1,3,4,5,6,8-hexadeuteriocarbazole has a molecular weight of 798.98 g/mol, XLogP of 14.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[7-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-4-phenyldibenzofuran-2-yl]-1,3,4,5,6,8-hexadeuteriocarbazole is sourced from PubChem (CID 169007877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).