4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

C40H23N3 — CID 123929770

About 4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (PubChem CID 123929770) has the molecular formula C40H23N3 and a molecular weight of 545.65 g/mol. Its IUPAC name is 4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.

Molecular Properties

• Compound Name: 4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
• PubChem CID: 123929770
• Molecular Formula: C40H23N3
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.19
• IUPAC Name: 4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
• SMILES: [C-]#[N+]c1ccc2c3c1ccc1c(-c4ccc(-c5cccc6ccccc56)c5ccccc45)ccc(c13)n2-c1cccnc1
• InChI: InChI=1S/C40H23N3/c1-41-36-20-22-38-40-35(36)18-17-34-33(19-21-37(39(34)40)43(38)26-10-7-23-42-24-26)32-16-15-31(29-12-4-5-13-30(29)32)28-14-6-9-25-8-2-3-11-27(25)28/h2-24H
• InChIKey: FLAFVPXTOWXNAX-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 22.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	10.96
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_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?

The IUPAC name of 4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (CID 123929770) is 4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.

What is the SMILES notation for 4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?

The canonical SMILES for 4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is [C-]#[N+]c1ccc2c3c1ccc1c(-c4ccc(-c5cccc6ccccc56)c5ccccc45)ccc(c13)n2-c1cccnc1.

What is the InChIKey of 4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?

The InChIKey is FLAFVPXTOWXNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3/c1-41-36-20-22-38-40-35(36)18-17-34-33(19-21-37(39(34)40)43(38)26-10-7-23-42-24-26)32-16-15-31(29-12-4-5-13-30(29)32)28-14-6-9-25-8-2-3-11-27(25)28/h2-24H.

What are the key properties of 4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?

4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene has a molecular weight of 545.65 g/mol, XLogP of 10.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is sourced from PubChem (CID 123929770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).