3-[3-[4-[4-(3-naphthalen-1-ylcarbazol-9-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

C56H35N3 — CID 129063988

About 3-[3-[4-[4-(3-naphthalen-1-ylcarbazol-9-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-[4-[4-(3-naphthalen-1-ylcarbazol-9-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063988) has the molecular formula C56H35N3 and a molecular weight of 749.92 g/mol. Its IUPAC name is 3-[3-[4-[4-(3-naphthalen-1-ylcarbazol-9-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[4-[4-(3-naphthalen-1-ylcarbazol-9-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129063988
• Molecular Formula: C56H35N3
• Molecular Weight: 749.92 g/mol
• Exact Mass: 749.28
• IUPAC Name: 3-[3-[4-[4-(3-naphthalen-1-ylcarbazol-9-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1cc(-c2ccc(-c3ccc(-n4c5ccccc5c5cc(-c6cccc7ccccc67)ccc54)cc3)cc2)cc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1
• InChI: InChI=1S/C56H35N3/c1-2-15-44-39(11-1)12-10-21-45(44)41-29-32-54-51(34-41)48-18-7-8-22-53(48)59(54)43-30-27-37(28-31-43)36-23-25-38(26-24-36)40-13-9-14-42(33-40)52-35-57-55-49-19-5-3-16-46(49)47-17-4-6-20-50(47)56(55)58-52/h1-35H
• InChIKey: XLJDXPKRLRWGRP-UHFFFAOYSA-N
• XLogP: 14.85
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.92
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[4-(3-naphthalen-1-ylcarbazol-9-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[4-[4-(3-naphthalen-1-ylcarbazol-9-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063988) is 3-[3-[4-[4-(3-naphthalen-1-ylcarbazol-9-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[3-[4-[4-(3-naphthalen-1-ylcarbazol-9-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-[4-[4-(3-naphthalen-1-ylcarbazol-9-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is c1cc(-c2ccc(-c3ccc(-n4c5ccccc5c5cc(-c6cccc7ccccc67)ccc54)cc3)cc2)cc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1.

What is the InChIKey of 3-[3-[4-[4-(3-naphthalen-1-ylcarbazol-9-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is XLJDXPKRLRWGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N3/c1-2-15-44-39(11-1)12-10-21-45(44)41-29-32-54-51(34-41)48-18-7-8-22-53(48)59(54)43-30-27-37(28-31-43)36-23-25-38(26-24-36)40-13-9-14-42(33-40)52-35-57-55-49-19-5-3-16-46(49)47-17-4-6-20-50(47)56(55)58-52/h1-35H.

What are the key properties of 3-[3-[4-[4-(3-naphthalen-1-ylcarbazol-9-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

3-[3-[4-[4-(3-naphthalen-1-ylcarbazol-9-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 749.92 g/mol, XLogP of 14.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[4-(3-naphthalen-1-ylcarbazol-9-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).