4,8-diphenyl-2-[4-[8-(9-phenylcarbazol-3-yl)benzo[a]carbazol-11-yl]triphenylen-1-yl]-[1]benzofuro[3,2-d]pyrimidine

C74H44N4O — CID 174312017

About 4,8-diphenyl-2-[4-[8-(9-phenylcarbazol-3-yl)benzo[a]carbazol-11-yl]triphenylen-1-yl]-[1]benzofuro[3,2-d]pyrimidine

4,8-diphenyl-2-[4-[8-(9-phenylcarbazol-3-yl)benzo[a]carbazol-11-yl]triphenylen-1-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 174312017) has the molecular formula C74H44N4O and a molecular weight of 1005.19 g/mol. Its IUPAC name is 4,8-diphenyl-2-[4-[8-(9-phenylcarbazol-3-yl)benzo[a]carbazol-11-yl]triphenylen-1-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4,8-diphenyl-2-[4-[8-(9-phenylcarbazol-3-yl)benzo[a]carbazol-11-yl]triphenylen-1-yl]-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 174312017
• Molecular Formula: C74H44N4O
• Molecular Weight: 1005.19 g/mol
• Exact Mass: 1004.35
• IUPAC Name: 4,8-diphenyl-2-[4-[8-(9-phenylcarbazol-3-yl)benzo[a]carbazol-11-yl]triphenylen-1-yl]-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2ccc3oc4c(-c5ccccc5)nc(-c5ccc(-n6c7ccc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)cc7c7ccc8ccccc8c76)c6c7ccccc7c7ccccc7c56)nc4c3c2)cc1
• InChI: InChI=1S/C74H44N4O/c1-4-18-45(19-5-1)48-35-41-67-62(44-48)71-73(79-67)70(47-21-6-2-7-22-47)75-74(76-71)59-37-40-66(69-57-30-15-13-27-54(57)53-26-12-14-29-56(53)68(59)69)78-65-39-34-50(43-61(65)58-36-32-46-20-10-11-25-52(46)72(58)78)49-33-38-64-60(42-49)55-28-16-17-31-63(55)77(64)51-23-8-3-9-24-51/h1-44H
• InChIKey: WXCXPBBHNINSIL-UHFFFAOYSA-N
• XLogP: 19.85
• TPSA: 48.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.19
LogP ≤ 5	19.85
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 4,8-diphenyl-2-[4-[8-(9-phenylcarbazol-3-yl)benzo[a]carbazol-11-yl]triphenylen-1-yl]-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 4,8-diphenyl-2-[4-[8-(9-phenylcarbazol-3-yl)benzo[a]carbazol-11-yl]triphenylen-1-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 174312017) is 4,8-diphenyl-2-[4-[8-(9-phenylcarbazol-3-yl)benzo[a]carbazol-11-yl]triphenylen-1-yl]-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 4,8-diphenyl-2-[4-[8-(9-phenylcarbazol-3-yl)benzo[a]carbazol-11-yl]triphenylen-1-yl]-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 4,8-diphenyl-2-[4-[8-(9-phenylcarbazol-3-yl)benzo[a]carbazol-11-yl]triphenylen-1-yl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2ccc3oc4c(-c5ccccc5)nc(-c5ccc(-n6c7ccc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)cc7c7ccc8ccccc8c76)c6c7ccccc7c7ccccc7c56)nc4c3c2)cc1.

What is the InChIKey of 4,8-diphenyl-2-[4-[8-(9-phenylcarbazol-3-yl)benzo[a]carbazol-11-yl]triphenylen-1-yl]-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is WXCXPBBHNINSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H44N4O/c1-4-18-45(19-5-1)48-35-41-67-62(44-48)71-73(79-67)70(47-21-6-2-7-22-47)75-74(76-71)59-37-40-66(69-57-30-15-13-27-54(57)53-26-12-14-29-56(53)68(59)69)78-65-39-34-50(43-61(65)58-36-32-46-20-10-11-25-52(46)72(58)78)49-33-38-64-60(42-49)55-28-16-17-31-63(55)77(64)51-23-8-3-9-24-51/h1-44H.

What are the key properties of 4,8-diphenyl-2-[4-[8-(9-phenylcarbazol-3-yl)benzo[a]carbazol-11-yl]triphenylen-1-yl]-[1]benzofuro[3,2-d]pyrimidine?

4,8-diphenyl-2-[4-[8-(9-phenylcarbazol-3-yl)benzo[a]carbazol-11-yl]triphenylen-1-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 1005.19 g/mol, XLogP of 19.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8-diphenyl-2-[4-[8-(9-phenylcarbazol-3-yl)benzo[a]carbazol-11-yl]triphenylen-1-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 174312017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).