4-[4-[15'-[4-(2-isocyano-4-pyridinyl)phenyl]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]phenyl]pyridine-2-carbonitrile

C57H32N4 — CID 140769436

About 4-[4-[15'-[4-(2-isocyano-4-pyridinyl)phenyl]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]phenyl]pyridine-2-carbonitrile

4-[4-[15'-[4-(2-isocyano-4-pyridinyl)phenyl]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]phenyl]pyridine-2-carbonitrile (PubChem CID 140769436) has the molecular formula C57H32N4 and a molecular weight of 772.91 g/mol. Its IUPAC name is 4-[4-[15'-[4-(2-isocyano-4-pyridinyl)phenyl]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]phenyl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[15'-[4-(2-isocyano-4-pyridinyl)phenyl]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]phenyl]pyridine-2-carbonitrile
• PubChem CID: 140769436
• Molecular Formula: C57H32N4
• Molecular Weight: 772.91 g/mol
• Exact Mass: 772.26
• IUPAC Name: 4-[4-[15'-[4-(2-isocyano-4-pyridinyl)phenyl]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]phenyl]pyridine-2-carbonitrile
• SMILES: [C-]#[N+]c1cc(-c2ccc(-c3cc4c(c5ccccc35)-c3c(cc(-c5ccc(-c6ccnc(C#N)c6)cc5)c5ccccc35)C43c4ccccc4-c4ccccc43)cc2)ccn1
• InChI: InChI=1S/C57H32N4/c1-59-54-31-40(27-29-61-54)36-20-24-38(25-21-36)49-33-53-56(47-15-5-3-11-43(47)49)55-46-14-4-2-10-42(46)48(37-22-18-35(19-23-37)39-26-28-60-41(30-39)34-58)32-52(55)57(53)50-16-8-6-12-44(50)45-13-7-9-17-51(45)57/h2-33H
• InChIKey: NYKVBJPMJGASDW-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 53.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.91
LogP ≤ 5	14.22
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-[4-[15'-[4-(2-isocyano-4-pyridinyl)phenyl]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]phenyl]pyridine-2-carbonitrile?

The IUPAC name of 4-[4-[15'-[4-(2-isocyano-4-pyridinyl)phenyl]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]phenyl]pyridine-2-carbonitrile (CID 140769436) is 4-[4-[15'-[4-(2-isocyano-4-pyridinyl)phenyl]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]phenyl]pyridine-2-carbonitrile.

What is the SMILES notation for 4-[4-[15'-[4-(2-isocyano-4-pyridinyl)phenyl]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]phenyl]pyridine-2-carbonitrile?

The canonical SMILES for 4-[4-[15'-[4-(2-isocyano-4-pyridinyl)phenyl]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]phenyl]pyridine-2-carbonitrile is [C-]#[N+]c1cc(-c2ccc(-c3cc4c(c5ccccc35)-c3c(cc(-c5ccc(-c6ccnc(C#N)c6)cc5)c5ccccc35)C43c4ccccc4-c4ccccc43)cc2)ccn1.

What is the InChIKey of 4-[4-[15'-[4-(2-isocyano-4-pyridinyl)phenyl]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]phenyl]pyridine-2-carbonitrile?

The InChIKey is NYKVBJPMJGASDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32N4/c1-59-54-31-40(27-29-61-54)36-20-24-38(25-21-36)49-33-53-56(47-15-5-3-11-43(47)49)55-46-14-4-2-10-42(46)48(37-22-18-35(19-23-37)39-26-28-60-41(30-39)34-58)32-52(55)57(53)50-16-8-6-12-44(50)45-13-7-9-17-51(45)57/h2-33H.

What are the key properties of 4-[4-[15'-[4-(2-isocyano-4-pyridinyl)phenyl]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]phenyl]pyridine-2-carbonitrile?

4-[4-[15'-[4-(2-isocyano-4-pyridinyl)phenyl]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]phenyl]pyridine-2-carbonitrile has a molecular weight of 772.91 g/mol, XLogP of 14.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[15'-[4-(2-isocyano-4-pyridinyl)phenyl]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]phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 140769436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).