10-[3-[6-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine

C54H35N3 — CID 129075826

About 10-[3-[6-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine

10-[3-[6-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129075826) has the molecular formula C54H35N3 and a molecular weight of 725.90 g/mol. Its IUPAC name is 10-[3-[6-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 10-[3-[6-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129075826
• Molecular Formula: C54H35N3
• Molecular Weight: 725.90 g/mol
• Exact Mass: 725.28
• IUPAC Name: 10-[3-[6-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: C1=c2ccc(-n3c4ccccc4c4ccccc43)cc2=CCC1c1ccc2cc(-c3cccc(-c4ccc5c(c4)c4ccccc4c4nccnc54)c3)ccc2c1
• InChI: InChI=1S/C54H35N3/c1-2-13-48-45(10-1)50-33-43(23-25-49(50)54-53(48)55-26-27-56-54)35-9-7-8-34(28-35)36-16-17-38-30-39(19-18-37(38)29-36)40-20-21-42-32-44(24-22-41(42)31-40)57-51-14-5-3-11-46(51)47-12-4-6-15-52(47)57/h1-19,21-33,40H,20H2
• InChIKey: CQRBMHXZVLOBIP-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.90
LogP ≤ 5	12.27
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-[6-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 10-[3-[6-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine (CID 129075826) is 10-[3-[6-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 10-[3-[6-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 10-[3-[6-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine is C1=c2ccc(-n3c4ccccc4c4ccccc43)cc2=CCC1c1ccc2cc(-c3cccc(-c4ccc5c(c4)c4ccccc4c4nccnc54)c3)ccc2c1.

What is the InChIKey of 10-[3-[6-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is CQRBMHXZVLOBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3/c1-2-13-48-45(10-1)50-33-43(23-25-49(50)54-53(48)55-26-27-56-54)35-9-7-8-34(28-35)36-16-17-38-30-39(19-18-37(38)29-36)40-20-21-42-32-44(24-22-41(42)31-40)57-51-14-5-3-11-46(51)47-12-4-6-15-52(47)57/h1-19,21-33,40H,20H2.

What are the key properties of 10-[3-[6-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine?

10-[3-[6-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 725.90 g/mol, XLogP of 12.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-[6-(6-carbazol-9-yl-2,3-dihydronaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129075826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).