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

C50H31N3 — CID 129063859

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

10-[3-[3-(4-carbazol-9-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063859) has the molecular formula C50H31N3 and a molecular weight of 673.82 g/mol. Its IUPAC name is 10-[3-[3-(4-carbazol-9-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 10-[3-[3-(4-carbazol-9-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129063859
• Molecular Formula: C50H31N3
• Molecular Weight: 673.82 g/mol
• Exact Mass: 673.25
• IUPAC Name: 10-[3-[3-(4-carbazol-9-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1cc(-c2cccc(-c3ccc(-n4c5ccccc5c5ccccc54)c4ccccc34)c2)cc(-c2ccc3c(c2)c2ccccc2c2nccnc32)c1
• InChI: InChI=1S/C50H31N3/c1-3-17-40-38(15-1)37(25-26-48(40)53-46-21-7-5-18-41(46)42-19-6-8-22-47(42)53)36-14-10-13-34(30-36)32-11-9-12-33(29-32)35-23-24-44-45(31-35)39-16-2-4-20-43(39)49-50(44)52-28-27-51-49/h1-31H
• InChIKey: NTZQIQXHWNYDCU-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.82
LogP ≤ 5	13.19
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 10-[3-[3-(4-carbazol-9-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 10-[3-[3-(4-carbazol-9-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063859) is 10-[3-[3-(4-carbazol-9-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.

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

The canonical SMILES for 10-[3-[3-(4-carbazol-9-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is c1cc(-c2cccc(-c3ccc(-n4c5ccccc5c5ccccc54)c4ccccc34)c2)cc(-c2ccc3c(c2)c2ccccc2c2nccnc32)c1.

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

The InChIKey is NTZQIQXHWNYDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3/c1-3-17-40-38(15-1)37(25-26-48(40)53-46-21-7-5-18-41(46)42-19-6-8-22-47(42)53)36-14-10-13-34(30-36)32-11-9-12-33(29-32)35-23-24-44-45(31-35)39-16-2-4-20-43(39)49-50(44)52-28-27-51-49/h1-31H.

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

10-[3-[3-(4-carbazol-9-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 673.82 g/mol, XLogP of 13.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-[3-(4-carbazol-9-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).