2-(N-[17'-(N-(2-isocyanophenyl)anilino)spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]anilino)benzonitrile

C63H38N4 — CID 140962150

About 2-(N-[17'-(N-(2-isocyanophenyl)anilino)spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]anilino)benzonitrile

2-(N-[17'-(N-(2-isocyanophenyl)anilino)spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]anilino)benzonitrile (PubChem CID 140962150) has the molecular formula C63H38N4 and a molecular weight of 851.03 g/mol. Its IUPAC name is 2-(N-[17'-(N-(2-isocyanophenyl)anilino)spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]anilino)benzonitrile.

Molecular Properties

• Compound Name: 2-(N-[17'-(N-(2-isocyanophenyl)anilino)spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]anilino)benzonitrile
• PubChem CID: 140962150
• Molecular Formula: C63H38N4
• Molecular Weight: 851.03 g/mol
• Exact Mass: 850.31
• IUPAC Name: 2-(N-[17'-(N-(2-isocyanophenyl)anilino)spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]anilino)benzonitrile
• SMILES: [C-]#[N+]c1ccccc1N(c1ccccc1)c1ccc2c3c(ccc2c1)-c1ccc2cc(N(c4ccccc4)c4ccccc4C#N)ccc2c1C31c2ccccc2-c2c1ccc1ccccc21
• InChI: InChI=1S/C63H38N4/c1-65-57-25-13-15-27-59(57)67(46-20-6-3-7-21-46)48-32-36-51-43(39-48)29-34-53-52-33-28-42-38-47(66(45-18-4-2-5-19-45)58-26-14-9-17-44(58)40-64)31-35-50(42)61(52)63(62(51)53)55-24-12-11-23-54(55)60-49-22-10-8-16-41(49)30-37-56(60)63/h2-39H
• InChIKey: IKVKOYLYFBYAKQ-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.03
LogP ≤ 5	16.85
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 2-(N-[17'-(N-(2-isocyanophenyl)anilino)spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]anilino)benzonitrile?

The IUPAC name of 2-(N-[17'-(N-(2-isocyanophenyl)anilino)spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]anilino)benzonitrile (CID 140962150) is 2-(N-[17'-(N-(2-isocyanophenyl)anilino)spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]anilino)benzonitrile.

What is the SMILES notation for 2-(N-[17'-(N-(2-isocyanophenyl)anilino)spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]anilino)benzonitrile?

The canonical SMILES for 2-(N-[17'-(N-(2-isocyanophenyl)anilino)spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]anilino)benzonitrile is [C-]#[N+]c1ccccc1N(c1ccccc1)c1ccc2c3c(ccc2c1)-c1ccc2cc(N(c4ccccc4)c4ccccc4C#N)ccc2c1C31c2ccccc2-c2c1ccc1ccccc21.

What is the InChIKey of 2-(N-[17'-(N-(2-isocyanophenyl)anilino)spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]anilino)benzonitrile?

The InChIKey is IKVKOYLYFBYAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H38N4/c1-65-57-25-13-15-27-59(57)67(46-20-6-3-7-21-46)48-32-36-51-43(39-48)29-34-53-52-33-28-42-38-47(66(45-18-4-2-5-19-45)58-26-14-9-17-44(58)40-64)31-35-50(42)61(52)63(62(51)53)55-24-12-11-23-54(55)60-49-22-10-8-16-41(49)30-37-56(60)63/h2-39H.

What are the key properties of 2-(N-[17'-(N-(2-isocyanophenyl)anilino)spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]anilino)benzonitrile?

2-(N-[17'-(N-(2-isocyanophenyl)anilino)spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]anilino)benzonitrile has a molecular weight of 851.03 g/mol, XLogP of 16.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[17'-(N-(2-isocyanophenyl)anilino)spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]anilino)benzonitrile is sourced from PubChem (CID 140962150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).