9-[4-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)-1,2-dihydropyridin-2-yl]-2-pyridinyl]phenyl]-1,2-dihydropyrido[2,3-b]indole

C51H36N4 — CID 90392899

About 9-[4-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)-1,2-dihydropyridin-2-yl]-2-pyridinyl]phenyl]-1,2-dihydropyrido[2,3-b]indole

9-[4-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)-1,2-dihydropyridin-2-yl]-2-pyridinyl]phenyl]-1,2-dihydropyrido[2,3-b]indole (PubChem CID 90392899) has the molecular formula C51H36N4 and a molecular weight of 704.88 g/mol. Its IUPAC name is 9-[4-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)-1,2-dihydropyridin-2-yl]-2-pyridinyl]phenyl]-1,2-dihydropyrido[2,3-b]indole.

Molecular Properties

• Compound Name: 9-[4-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)-1,2-dihydropyridin-2-yl]-2-pyridinyl]phenyl]-1,2-dihydropyrido[2,3-b]indole
• PubChem CID: 90392899
• Molecular Formula: C51H36N4
• Molecular Weight: 704.88 g/mol
• Exact Mass: 704.29
• IUPAC Name: 9-[4-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)-1,2-dihydropyridin-2-yl]-2-pyridinyl]phenyl]-1,2-dihydropyrido[2,3-b]indole
• SMILES: C1=CC(c2cccc(-c3ccc(-n4c5c(c6ccccc64)C=CCN5)cc3)n2)NC(c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)=C1
• InChI: InChI=1S/C51H36N4/c1-2-13-35-32-36(26-25-33(35)12-1)49-39-15-3-5-17-41(39)50(42-18-6-4-16-40(42)49)47-23-10-22-46(54-47)45-21-9-20-44(53-45)34-27-29-37(30-28-34)55-48-24-8-7-14-38(48)43-19-11-31-52-51(43)55/h1-30,32,46,52,54H,31H2
• InChIKey: XUMANVXXWWWNPY-UHFFFAOYSA-N
• XLogP: 12.50
• TPSA: 41.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.88
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)-1,2-dihydropyridin-2-yl]-2-pyridinyl]phenyl]-1,2-dihydropyrido[2,3-b]indole?

The IUPAC name of 9-[4-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)-1,2-dihydropyridin-2-yl]-2-pyridinyl]phenyl]-1,2-dihydropyrido[2,3-b]indole (CID 90392899) is 9-[4-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)-1,2-dihydropyridin-2-yl]-2-pyridinyl]phenyl]-1,2-dihydropyrido[2,3-b]indole.

What is the SMILES notation for 9-[4-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)-1,2-dihydropyridin-2-yl]-2-pyridinyl]phenyl]-1,2-dihydropyrido[2,3-b]indole?

The canonical SMILES for 9-[4-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)-1,2-dihydropyridin-2-yl]-2-pyridinyl]phenyl]-1,2-dihydropyrido[2,3-b]indole is C1=CC(c2cccc(-c3ccc(-n4c5c(c6ccccc64)C=CCN5)cc3)n2)NC(c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)=C1.

What is the InChIKey of 9-[4-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)-1,2-dihydropyridin-2-yl]-2-pyridinyl]phenyl]-1,2-dihydropyrido[2,3-b]indole?

The InChIKey is XUMANVXXWWWNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N4/c1-2-13-35-32-36(26-25-33(35)12-1)49-39-15-3-5-17-41(39)50(42-18-6-4-16-40(42)49)47-23-10-22-46(54-47)45-21-9-20-44(53-45)34-27-29-37(30-28-34)55-48-24-8-7-14-38(48)43-19-11-31-52-51(43)55/h1-30,32,46,52,54H,31H2.

What are the key properties of 9-[4-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)-1,2-dihydropyridin-2-yl]-2-pyridinyl]phenyl]-1,2-dihydropyrido[2,3-b]indole?

9-[4-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)-1,2-dihydropyridin-2-yl]-2-pyridinyl]phenyl]-1,2-dihydropyrido[2,3-b]indole has a molecular weight of 704.88 g/mol, XLogP of 12.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)-1,2-dihydropyridin-2-yl]-2-pyridinyl]phenyl]-1,2-dihydropyrido[2,3-b]indole is sourced from PubChem (CID 90392899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).