9-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-isocyanophenyl]pyrido[2,3-b]indole

C52H31N3 — CID 58351527

About 9-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-isocyanophenyl]pyrido[2,3-b]indole

9-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-isocyanophenyl]pyrido[2,3-b]indole (PubChem CID 58351527) has the molecular formula C52H31N3 and a molecular weight of 697.84 g/mol. Its IUPAC name is 9-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-isocyanophenyl]pyrido[2,3-b]indole.

Molecular Properties

• Compound Name: 9-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-isocyanophenyl]pyrido[2,3-b]indole
• PubChem CID: 58351527
• Molecular Formula: C52H31N3
• Molecular Weight: 697.84 g/mol
• Exact Mass: 697.25
• IUPAC Name: 9-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-isocyanophenyl]pyrido[2,3-b]indole
• SMILES: [C-]#[N+]c1cc(-n2c3ccccc3c3cccnc32)ccc1-c1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1
• InChI: InChI=1S/C52H31N3/c1-53-48-32-40(55-49-19-9-8-15-42(49)46-18-10-28-54-52(46)55)25-27-41(48)37-24-26-45-47(31-37)51(39-23-21-34-12-3-5-14-36(34)30-39)44-17-7-6-16-43(44)50(45)38-22-20-33-11-2-4-13-35(33)29-38/h2-32H
• InChIKey: UZCFXMZNWHBZGW-UHFFFAOYSA-N
• XLogP: 14.34
• TPSA: 22.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.84
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-isocyanophenyl]pyrido[2,3-b]indole?

The IUPAC name of 9-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-isocyanophenyl]pyrido[2,3-b]indole (CID 58351527) is 9-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-isocyanophenyl]pyrido[2,3-b]indole.

What is the SMILES notation for 9-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-isocyanophenyl]pyrido[2,3-b]indole?

The canonical SMILES for 9-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-isocyanophenyl]pyrido[2,3-b]indole is [C-]#[N+]c1cc(-n2c3ccccc3c3cccnc32)ccc1-c1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.

What is the InChIKey of 9-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-isocyanophenyl]pyrido[2,3-b]indole?

The InChIKey is UZCFXMZNWHBZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3/c1-53-48-32-40(55-49-19-9-8-15-42(49)46-18-10-28-54-52(46)55)25-27-41(48)37-24-26-45-47(31-37)51(39-23-21-34-12-3-5-14-36(34)30-39)44-17-7-6-16-43(44)50(45)38-22-20-33-11-2-4-13-35(33)29-38/h2-32H.

What are the key properties of 9-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-isocyanophenyl]pyrido[2,3-b]indole?

9-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-isocyanophenyl]pyrido[2,3-b]indole has a molecular weight of 697.84 g/mol, XLogP of 14.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-isocyanophenyl]pyrido[2,3-b]indole is sourced from PubChem (CID 58351527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).