(Z)-N-isocyano-2-(7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)fluoren-9-imine

C28H15N3S2 — CID 171468672

About (Z)-N-isocyano-2-(7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)fluoren-9-imine

(Z)-N-isocyano-2-(7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)fluoren-9-imine (PubChem CID 171468672) has the molecular formula C28H15N3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is (Z)-N-isocyano-2-(7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)fluoren-9-imine.

Molecular Properties

• Compound Name: (Z)-N-isocyano-2-(7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)fluoren-9-imine
• PubChem CID: 171468672
• Molecular Formula: C28H15N3S2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.07
• IUPAC Name: (Z)-N-isocyano-2-(7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)fluoren-9-imine
• SMILES: [C-]#[N+]/N=C1/c2ccccc2-c2ccc(-c3cc4c(s3)c3sccc3n4-c3ccccc3)cc21
• InChI: InChI=1S/C28H15N3S2/c1-29-30-26-21-10-6-5-9-19(21)20-12-11-17(15-22(20)26)25-16-24-28(33-25)27-23(13-14-32-27)31(24)18-7-3-2-4-8-18/h2-16H/b30-26-
• InChIKey: BJOXKMPKTYOAQN-BXVZCJGGSA-N
• XLogP: 8.23
• TPSA: 21.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-isocyano-2-(7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)fluoren-9-imine?

The IUPAC name of (Z)-N-isocyano-2-(7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)fluoren-9-imine (CID 171468672) is (Z)-N-isocyano-2-(7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)fluoren-9-imine.

What is the SMILES notation for (Z)-N-isocyano-2-(7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)fluoren-9-imine?

The canonical SMILES for (Z)-N-isocyano-2-(7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)fluoren-9-imine is [C-]#[N+]/N=C1/c2ccccc2-c2ccc(-c3cc4c(s3)c3sccc3n4-c3ccccc3)cc21.

What is the InChIKey of (Z)-N-isocyano-2-(7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)fluoren-9-imine?

The InChIKey is BJOXKMPKTYOAQN-BXVZCJGGSA-N. The full InChI is InChI=1S/C28H15N3S2/c1-29-30-26-21-10-6-5-9-19(21)20-12-11-17(15-22(20)26)25-16-24-28(33-25)27-23(13-14-32-27)31(24)18-7-3-2-4-8-18/h2-16H/b30-26-.

What are the key properties of (Z)-N-isocyano-2-(7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)fluoren-9-imine?

(Z)-N-isocyano-2-(7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)fluoren-9-imine has a molecular weight of 457.58 g/mol, XLogP of 8.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-isocyano-2-(7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)fluoren-9-imine is sourced from PubChem (CID 171468672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).