2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]pyrimidine

C52H32N4 — CID 121433906

About 2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]pyrimidine

2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]pyrimidine (PubChem CID 121433906) has the molecular formula C52H32N4 and a molecular weight of 712.86 g/mol. Its IUPAC name is 2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]pyrimidine
• PubChem CID: 121433906
• Molecular Formula: C52H32N4
• Molecular Weight: 712.86 g/mol
• Exact Mass: 712.26
• IUPAC Name: 2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]pyrimidine
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5ncc6c7ccccc7c7ccccc7c6n5)c4)ccc32)cc1
• InChI: InChI=1S/C52H32N4/c1-2-14-36(15-3-1)55-47-23-10-8-20-41(47)44-30-33(25-27-49(44)55)34-26-28-50-45(31-34)42-21-9-11-24-48(42)56(50)37-16-12-13-35(29-37)52-53-32-46-40-19-5-4-17-38(40)39-18-6-7-22-43(39)51(46)54-52/h1-32H
• InChIKey: CTTABPAUCYFLHJ-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.86
LogP ≤ 5	13.46
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-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]pyrimidine?

The IUPAC name of 2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]pyrimidine (CID 121433906) is 2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]pyrimidine.

What is the SMILES notation for 2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]pyrimidine?

The canonical SMILES for 2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]pyrimidine is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5ncc6c7ccccc7c7ccccc7c6n5)c4)ccc32)cc1.

What is the InChIKey of 2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]pyrimidine?

The InChIKey is CTTABPAUCYFLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4/c1-2-14-36(15-3-1)55-47-23-10-8-20-41(47)44-30-33(25-27-49(44)55)34-26-28-50-45(31-34)42-21-9-11-24-48(42)56(50)37-16-12-13-35(29-37)52-53-32-46-40-19-5-4-17-38(40)39-18-6-7-22-43(39)51(46)54-52/h1-32H.

What are the key properties of 2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]pyrimidine?

2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]pyrimidine has a molecular weight of 712.86 g/mol, XLogP of 13.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]pyrimidine is sourced from PubChem (CID 121433906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).