4-(N-[17'-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-2-ethenyl-4',20'-di(propan-2-yl)-3-[(Z)-prop-1-enyl]spiro[indene-1,12'-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

C72H64N4 — CID 137494093

About 4-(N-[17'-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-2-ethenyl-4',20'-di(propan-2-yl)-3-[(Z)-prop-1-enyl]spiro[indene-1,12'-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'-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-2-ethenyl-4',20'-di(propan-2-yl)-3-[(Z)-prop-1-enyl]spiro[indene-1,12'-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 137494093) has the molecular formula C72H64N4 and a molecular weight of 985.33 g/mol. Its IUPAC name is 4-(N-[17'-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-2-ethenyl-4',20'-di(propan-2-yl)-3-[(Z)-prop-1-enyl]spiro[indene-1,12'-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'-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-2-ethenyl-4',20'-di(propan-2-yl)-3-[(Z)-prop-1-enyl]spiro[indene-1,12'-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: 137494093
• Molecular Formula: C72H64N4
• Molecular Weight: 985.33 g/mol
• Exact Mass: 984.51
• IUPAC Name: 4-(N-[17'-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-2-ethenyl-4',20'-di(propan-2-yl)-3-[(Z)-prop-1-enyl]spiro[indene-1,12'-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=CC1=C(/C=C\C)c2ccccc2C12c1c(cc(C(C)C)c3cc(N(c4ccc(C#N)cc4)c4ccc(C(C)C)cc4)ccc13)-c1cc(C(C)C)c3cc(N(c4ccc(C#N)cc4)c4ccc(C(C)C)cc4)ccc3c12
• InChI: InChI=1S/C72H64N4/c1-11-15-58-59-16-13-14-17-69(59)72(68(58)12-2)70-60-36-34-56(75(52-26-18-48(42-73)19-27-52)54-30-22-50(23-31-54)44(3)4)38-64(60)62(46(7)8)40-66(70)67-41-63(47(9)10)65-39-57(35-37-61(65)71(67)72)76(53-28-20-49(43-74)21-29-53)55-32-24-51(25-33-55)45(5)6/h11-41,44-47H,2H2,1,3-10H3/b15-11-
• InChIKey: FXVQMNDAKDNZNB-PTNGSMBKSA-N
• XLogP: 20.01
• TPSA: 54.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.33
LogP ≤ 5	20.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(N-[17'-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-2-ethenyl-4',20'-di(propan-2-yl)-3-[(Z)-prop-1-enyl]spiro[indene-1,12'-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'-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-2-ethenyl-4',20'-di(propan-2-yl)-3-[(Z)-prop-1-enyl]spiro[indene-1,12'-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 137494093) is 4-(N-[17'-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-2-ethenyl-4',20'-di(propan-2-yl)-3-[(Z)-prop-1-enyl]spiro[indene-1,12'-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'-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-2-ethenyl-4',20'-di(propan-2-yl)-3-[(Z)-prop-1-enyl]spiro[indene-1,12'-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'-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-2-ethenyl-4',20'-di(propan-2-yl)-3-[(Z)-prop-1-enyl]spiro[indene-1,12'-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=CC1=C(/C=C\C)c2ccccc2C12c1c(cc(C(C)C)c3cc(N(c4ccc(C#N)cc4)c4ccc(C(C)C)cc4)ccc13)-c1cc(C(C)C)c3cc(N(c4ccc(C#N)cc4)c4ccc(C(C)C)cc4)ccc3c12.

What is the InChIKey of 4-(N-[17'-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-2-ethenyl-4',20'-di(propan-2-yl)-3-[(Z)-prop-1-enyl]spiro[indene-1,12'-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 FXVQMNDAKDNZNB-PTNGSMBKSA-N. The full InChI is InChI=1S/C72H64N4/c1-11-15-58-59-16-13-14-17-69(59)72(68(58)12-2)70-60-36-34-56(75(52-26-18-48(42-73)19-27-52)54-30-22-50(23-31-54)44(3)4)38-64(60)62(46(7)8)40-66(70)67-41-63(47(9)10)65-39-57(35-37-61(65)71(67)72)76(53-28-20-49(43-74)21-29-53)55-32-24-51(25-33-55)45(5)6/h11-41,44-47H,2H2,1,3-10H3/b15-11-.

What are the key properties of 4-(N-[17'-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-2-ethenyl-4',20'-di(propan-2-yl)-3-[(Z)-prop-1-enyl]spiro[indene-1,12'-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'-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-2-ethenyl-4',20'-di(propan-2-yl)-3-[(Z)-prop-1-enyl]spiro[indene-1,12'-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 985.33 g/mol, XLogP of 20.01, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[17'-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-2-ethenyl-4',20'-di(propan-2-yl)-3-[(Z)-prop-1-enyl]spiro[indene-1,12'-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 137494093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).