4-[15'-(2-isocyano-4-pyridinyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-yl]pyridine-2-carbonitrile

C45H24N4 — CID 140769244

About 4-[15'-(2-isocyano-4-pyridinyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-yl]pyridine-2-carbonitrile

4-[15'-(2-isocyano-4-pyridinyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-yl]pyridine-2-carbonitrile (PubChem CID 140769244) has the molecular formula C45H24N4 and a molecular weight of 620.72 g/mol. Its IUPAC name is 4-[15'-(2-isocyano-4-pyridinyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[15'-(2-isocyano-4-pyridinyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-yl]pyridine-2-carbonitrile
• PubChem CID: 140769244
• Molecular Formula: C45H24N4
• Molecular Weight: 620.72 g/mol
• Exact Mass: 620.20
• IUPAC Name: 4-[15'-(2-isocyano-4-pyridinyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-yl]pyridine-2-carbonitrile
• SMILES: [C-]#[N+]c1cc(-c2cc3c(c4ccccc24)-c2c(cc(-c4ccnc(C#N)c4)c4ccccc24)C32c3ccccc3-c3ccccc32)ccn1
• InChI: InChI=1S/C45H24N4/c1-47-42-23-28(19-21-49-42)37-25-41-44(35-15-5-3-11-31(35)37)43-34-14-4-2-10-30(34)36(27-18-20-48-29(22-27)26-46)24-40(43)45(41)38-16-8-6-12-32(38)33-13-7-9-17-39(33)45/h2-25H
• InChIKey: LWMINQACAWGNPK-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 53.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.72
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[15'-(2-isocyano-4-pyridinyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-yl]pyridine-2-carbonitrile?

The IUPAC name of 4-[15'-(2-isocyano-4-pyridinyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-yl]pyridine-2-carbonitrile (CID 140769244) is 4-[15'-(2-isocyano-4-pyridinyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-yl]pyridine-2-carbonitrile.

What is the SMILES notation for 4-[15'-(2-isocyano-4-pyridinyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-yl]pyridine-2-carbonitrile?

The canonical SMILES for 4-[15'-(2-isocyano-4-pyridinyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-yl]pyridine-2-carbonitrile is [C-]#[N+]c1cc(-c2cc3c(c4ccccc24)-c2c(cc(-c4ccnc(C#N)c4)c4ccccc24)C32c3ccccc3-c3ccccc32)ccn1.

What is the InChIKey of 4-[15'-(2-isocyano-4-pyridinyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-yl]pyridine-2-carbonitrile?

The InChIKey is LWMINQACAWGNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H24N4/c1-47-42-23-28(19-21-49-42)37-25-41-44(35-15-5-3-11-31(35)37)43-34-14-4-2-10-30(34)36(27-18-20-48-29(22-27)26-46)24-40(43)45(41)38-16-8-6-12-32(38)33-13-7-9-17-39(33)45/h2-25H.

What are the key properties of 4-[15'-(2-isocyano-4-pyridinyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-yl]pyridine-2-carbonitrile?

4-[15'-(2-isocyano-4-pyridinyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-yl]pyridine-2-carbonitrile has a molecular weight of 620.72 g/mol, XLogP of 10.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[15'-(2-isocyano-4-pyridinyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 140769244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).