2-(4-isocyanophenyl)-5-spiro[benzo[b]fluorene-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyridine

C43H26N2 — CID 140843697

About 2-(4-isocyanophenyl)-5-spiro[benzo[b]fluorene-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyridine

2-(4-isocyanophenyl)-5-spiro[benzo[b]fluorene-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyridine (PubChem CID 140843697) has the molecular formula C43H26N2 and a molecular weight of 570.70 g/mol. Its IUPAC name is 2-(4-isocyanophenyl)-5-spiro[benzo[b]fluorene-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyridine.

Molecular Properties

• Compound Name: 2-(4-isocyanophenyl)-5-spiro[benzo[b]fluorene-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyridine
• PubChem CID: 140843697
• Molecular Formula: C43H26N2
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.21
• IUPAC Name: 2-(4-isocyanophenyl)-5-spiro[benzo[b]fluorene-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyridine
• SMILES: [C-]#[N+]c1ccc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5C=C4)c4ccccc4-c4cc5ccccc5cc43)cn2)cc1
• InChI: InChI=1S/C43H26N2/c1-44-35-21-18-30(19-22-35)42-23-20-34(27-45-42)33-17-16-29-15-14-28-8-4-6-12-38(28)43(40(29)25-33)39-13-7-5-11-36(39)37-24-31-9-2-3-10-32(31)26-41(37)43/h2-27H
• InChIKey: UNGKGAQMJVRSNT-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 17.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-isocyanophenyl)-5-spiro[benzo[b]fluorene-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyridine?

The IUPAC name of 2-(4-isocyanophenyl)-5-spiro[benzo[b]fluorene-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyridine (CID 140843697) is 2-(4-isocyanophenyl)-5-spiro[benzo[b]fluorene-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyridine.

What is the SMILES notation for 2-(4-isocyanophenyl)-5-spiro[benzo[b]fluorene-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyridine?

The canonical SMILES for 2-(4-isocyanophenyl)-5-spiro[benzo[b]fluorene-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyridine is [C-]#[N+]c1ccc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5C=C4)c4ccccc4-c4cc5ccccc5cc43)cn2)cc1.

What is the InChIKey of 2-(4-isocyanophenyl)-5-spiro[benzo[b]fluorene-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyridine?

The InChIKey is UNGKGAQMJVRSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2/c1-44-35-21-18-30(19-22-35)42-23-20-34(27-45-42)33-17-16-29-15-14-28-8-4-6-12-38(28)43(40(29)25-33)39-13-7-5-11-36(39)37-24-31-9-2-3-10-32(31)26-41(37)43/h2-27H.

What are the key properties of 2-(4-isocyanophenyl)-5-spiro[benzo[b]fluorene-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyridine?

2-(4-isocyanophenyl)-5-spiro[benzo[b]fluorene-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyridine has a molecular weight of 570.70 g/mol, XLogP of 10.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-isocyanophenyl)-5-spiro[benzo[b]fluorene-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyridine is sourced from PubChem (CID 140843697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).