2-[9-[5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-4-yl]-5-phenylbenzo[b]carbazole

C58H36N4 — CID 122524413

About 2-[9-[5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-4-yl]-5-phenylbenzo[b]carbazole

2-[9-[5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-4-yl]-5-phenylbenzo[b]carbazole (PubChem CID 122524413) has the molecular formula C58H36N4 and a molecular weight of 794.99 g/mol. Its IUPAC name is 2-[9-[5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-4-yl]-5-phenylbenzo[b]carbazole.

Molecular Properties

• Compound Name: 2-[9-[5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-4-yl]-5-phenylbenzo[b]carbazole
• PubChem CID: 122524413
• Molecular Formula: C58H36N4
• Molecular Weight: 794.99 g/mol
• Exact Mass: 794.33
• IUPAC Name: 2-[9-[5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-4-yl]-5-phenylbenzo[b]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c(-c3ccc(-c4ccccc4)cc3)nc(-n3c4ccccc4c4c(-c5ccc6c(c5)c5cc7ccccc7cc5n6-c5ccccc5)cccc43)nc12
• InChI: InChI=1S/C58H36N4/c1-3-14-37(15-4-1)38-26-28-40(29-27-38)56-48-32-30-39-16-9-10-21-46(39)57(48)60-58(59-56)62-51-24-12-11-22-47(51)55-45(23-13-25-53(55)62)43-31-33-52-49(35-43)50-34-41-17-7-8-18-42(41)36-54(50)61(52)44-19-5-2-6-20-44/h1-36H/i9D,10D,16D,21D,30D,32D
• InChIKey: OWJCVRAPJXQMGK-RCNAKDEJSA-N
• XLogP: 15.13
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.99
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[9-[5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-4-yl]-5-phenylbenzo[b]carbazole?

The IUPAC name of 2-[9-[5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-4-yl]-5-phenylbenzo[b]carbazole (CID 122524413) is 2-[9-[5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-4-yl]-5-phenylbenzo[b]carbazole.

What is the SMILES notation for 2-[9-[5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-4-yl]-5-phenylbenzo[b]carbazole?

The canonical SMILES for 2-[9-[5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-4-yl]-5-phenylbenzo[b]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c(-c3ccc(-c4ccccc4)cc3)nc(-n3c4ccccc4c4c(-c5ccc6c(c5)c5cc7ccccc7cc5n6-c5ccccc5)cccc43)nc12.

What is the InChIKey of 2-[9-[5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-4-yl]-5-phenylbenzo[b]carbazole?

The InChIKey is OWJCVRAPJXQMGK-RCNAKDEJSA-N. The full InChI is InChI=1S/C58H36N4/c1-3-14-37(15-4-1)38-26-28-40(29-27-38)56-48-32-30-39-16-9-10-21-46(39)57(48)60-58(59-56)62-51-24-12-11-22-47(51)55-45(23-13-25-53(55)62)43-31-33-52-49(35-43)50-34-41-17-7-8-18-42(41)36-54(50)61(52)44-19-5-2-6-20-44/h1-36H/i9D,10D,16D,21D,30D,32D.

What are the key properties of 2-[9-[5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-4-yl]-5-phenylbenzo[b]carbazole?

2-[9-[5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-4-yl]-5-phenylbenzo[b]carbazole has a molecular weight of 794.99 g/mol, XLogP of 15.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-4-yl]-5-phenylbenzo[b]carbazole is sourced from PubChem (CID 122524413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).