4-(N-[17'-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)-4',20'-di(propan-2-yl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-7'-yl]-4-propan-2-ylanilino)benzonitrile

C71H60N4 — CID 140962920

About 4-(N-[17'-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)-4',20'-di(propan-2-yl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-7'-yl]-4-propan-2-ylanilino)benzonitrile

4-(N-[17'-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)-4',20'-di(propan-2-yl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-7'-yl]-4-propan-2-ylanilino)benzonitrile (PubChem CID 140962920) has the molecular formula C71H60N4 and a molecular weight of 969.29 g/mol. Its IUPAC name is 4-(N-[17'-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)-4',20'-di(propan-2-yl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-7'-yl]-4-propan-2-ylanilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-[17'-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)-4',20'-di(propan-2-yl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-7'-yl]-4-propan-2-ylanilino)benzonitrile
• PubChem CID: 140962920
• Molecular Formula: C71H60N4
• Molecular Weight: 969.29 g/mol
• Exact Mass: 968.48
• IUPAC Name: 4-(N-[17'-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)-4',20'-di(propan-2-yl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-7'-yl]-4-propan-2-ylanilino)benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccc(C(C)C)cc2)c2ccc3c4c(cc(C(C)C)c3c2)-c2cc(C(C)C)c3cc(N(c5ccc(C#N)cc5)c5ccc(C(C)C)cc5)ccc3c2C42c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C71H60N4/c1-43(2)48-20-28-52(29-21-48)74(51-26-18-47(42-72)19-27-51)55-34-36-59-63(38-55)61(45(5)6)40-65-66-41-62(46(7)8)64-39-56(75(54-32-24-50(73-9)25-33-54)53-30-22-49(23-31-53)44(3)4)35-37-60(64)70(66)71(69(59)65)67-16-12-10-14-57(67)58-15-11-13-17-68(58)71/h10-41,43-46H,1-8H3
• InChIKey: SWUVKWGGIQTCOT-UHFFFAOYSA-N
• XLogP: 20.19
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.29
LogP ≤ 5	20.19
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-(N-[17'-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)-4',20'-di(propan-2-yl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-7'-yl]-4-propan-2-ylanilino)benzonitrile?

The IUPAC name of 4-(N-[17'-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)-4',20'-di(propan-2-yl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-7'-yl]-4-propan-2-ylanilino)benzonitrile (CID 140962920) is 4-(N-[17'-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)-4',20'-di(propan-2-yl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-7'-yl]-4-propan-2-ylanilino)benzonitrile.

What is the SMILES notation for 4-(N-[17'-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)-4',20'-di(propan-2-yl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-7'-yl]-4-propan-2-ylanilino)benzonitrile?

The canonical SMILES for 4-(N-[17'-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)-4',20'-di(propan-2-yl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-7'-yl]-4-propan-2-ylanilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccc(C(C)C)cc2)c2ccc3c4c(cc(C(C)C)c3c2)-c2cc(C(C)C)c3cc(N(c5ccc(C#N)cc5)c5ccc(C(C)C)cc5)ccc3c2C42c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 4-(N-[17'-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)-4',20'-di(propan-2-yl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-7'-yl]-4-propan-2-ylanilino)benzonitrile?

The InChIKey is SWUVKWGGIQTCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H60N4/c1-43(2)48-20-28-52(29-21-48)74(51-26-18-47(42-72)19-27-51)55-34-36-59-63(38-55)61(45(5)6)40-65-66-41-62(46(7)8)64-39-56(75(54-32-24-50(73-9)25-33-54)53-30-22-49(23-31-53)44(3)4)35-37-60(64)70(66)71(69(59)65)67-16-12-10-14-57(67)58-15-11-13-17-68(58)71/h10-41,43-46H,1-8H3.

What are the key properties of 4-(N-[17'-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)-4',20'-di(propan-2-yl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-7'-yl]-4-propan-2-ylanilino)benzonitrile?

4-(N-[17'-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)-4',20'-di(propan-2-yl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-7'-yl]-4-propan-2-ylanilino)benzonitrile has a molecular weight of 969.29 g/mol, XLogP of 20.19, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[17'-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)-4',20'-di(propan-2-yl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-7'-yl]-4-propan-2-ylanilino)benzonitrile is sourced from PubChem (CID 140962920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).