7-[2-[5-(3,5-dipyridin-3-ylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]phenyl]-1,2-dihydrophenanthro[9,10-b]pyrazine

C45H34N4 — CID 145333949

About 7-[2-[5-(3,5-dipyridin-3-ylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]phenyl]-1,2-dihydrophenanthro[9,10-b]pyrazine

7-[2-[5-(3,5-dipyridin-3-ylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]phenyl]-1,2-dihydrophenanthro[9,10-b]pyrazine (PubChem CID 145333949) has the molecular formula C45H34N4 and a molecular weight of 630.80 g/mol. Its IUPAC name is 7-[2-[5-(3,5-dipyridin-3-ylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]phenyl]-1,2-dihydrophenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 7-[2-[5-(3,5-dipyridin-3-ylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]phenyl]-1,2-dihydrophenanthro[9,10-b]pyrazine
• PubChem CID: 145333949
• Molecular Formula: C45H34N4
• Molecular Weight: 630.80 g/mol
• Exact Mass: 630.28
• IUPAC Name: 7-[2-[5-(3,5-dipyridin-3-ylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]phenyl]-1,2-dihydrophenanthro[9,10-b]pyrazine
• SMILES: CC1C(c2ccccc2-c2ccc3c4c(c5ccccc5c3c2)NCC=N4)=CC=CC1c1cc(-c2cccnc2)cc(-c2cccnc2)c1
• InChI: InChI=1S/C45H34N4/c1-29-36(35-24-33(31-9-7-19-46-27-31)23-34(25-35)32-10-8-20-47-28-32)15-6-16-37(29)39-12-3-2-11-38(39)30-17-18-42-43(26-30)40-13-4-5-14-41(40)44-45(42)49-22-21-48-44/h2-20,22-29,36,48H,21H2,1H3
• InChIKey: CXMRGZCYJDWQIK-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 50.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.80
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	1
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 7-[2-[5-(3,5-dipyridin-3-ylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]phenyl]-1,2-dihydrophenanthro[9,10-b]pyrazine?

The IUPAC name of 7-[2-[5-(3,5-dipyridin-3-ylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]phenyl]-1,2-dihydrophenanthro[9,10-b]pyrazine (CID 145333949) is 7-[2-[5-(3,5-dipyridin-3-ylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]phenyl]-1,2-dihydrophenanthro[9,10-b]pyrazine.

What is the SMILES notation for 7-[2-[5-(3,5-dipyridin-3-ylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]phenyl]-1,2-dihydrophenanthro[9,10-b]pyrazine?

The canonical SMILES for 7-[2-[5-(3,5-dipyridin-3-ylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]phenyl]-1,2-dihydrophenanthro[9,10-b]pyrazine is CC1C(c2ccccc2-c2ccc3c4c(c5ccccc5c3c2)NCC=N4)=CC=CC1c1cc(-c2cccnc2)cc(-c2cccnc2)c1.

What is the InChIKey of 7-[2-[5-(3,5-dipyridin-3-ylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]phenyl]-1,2-dihydrophenanthro[9,10-b]pyrazine?

The InChIKey is CXMRGZCYJDWQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N4/c1-29-36(35-24-33(31-9-7-19-46-27-31)23-34(25-35)32-10-8-20-47-28-32)15-6-16-37(29)39-12-3-2-11-38(39)30-17-18-42-43(26-30)40-13-4-5-14-41(40)44-45(42)49-22-21-48-44/h2-20,22-29,36,48H,21H2,1H3.

What are the key properties of 7-[2-[5-(3,5-dipyridin-3-ylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]phenyl]-1,2-dihydrophenanthro[9,10-b]pyrazine?

7-[2-[5-(3,5-dipyridin-3-ylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]phenyl]-1,2-dihydrophenanthro[9,10-b]pyrazine has a molecular weight of 630.80 g/mol, XLogP of 11.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[5-(3,5-dipyridin-3-ylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]phenyl]-1,2-dihydrophenanthro[9,10-b]pyrazine is sourced from PubChem (CID 145333949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).