8-N,23-N-bis(4-fluorophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine;2-(N-[23-(N-(2-isocyanophenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-8-yl]anilino)benzonitrile

C116H76F2N10 — CID 162183057

About 8-N,23-N-bis(4-fluorophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine;2-(N-[23-(N-(2-isocyanophenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-8-yl]anilino)benzonitrile

8-N,23-N-bis(4-fluorophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine;2-(N-[23-(N-(2-isocyanophenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-8-yl]anilino)benzonitrile (PubChem CID 162183057) has the molecular formula C116H76F2N10 and a molecular weight of 1647.95 g/mol. Its IUPAC name is 8-N,23-N-bis(4-fluorophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine;2-(N-[23-(N-(2-isocyanophenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-8-yl]anilino)benzonitrile.

Molecular Properties

• Compound Name: 8-N,23-N-bis(4-fluorophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine;2-(N-[23-(N-(2-isocyanophenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-8-yl]anilino)benzonitrile
• PubChem CID: 162183057
• Molecular Formula: C116H76F2N10
• Molecular Weight: 1647.95 g/mol
• Exact Mass: 1646.62
• IUPAC Name: 8-N,23-N-bis(4-fluorophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine;2-(N-[23-(N-(2-isocyanophenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-8-yl]anilino)benzonitrile
• SMILES: CC(C)c1ccc(N(c2ccc(F)cc2)c2ccc3c4cccc5c6cc7c(cc6n(c3c2)c45)c2cccc3c4ccc(N(c5ccc(F)cc5)c5ccc(C(C)C)cc5)cc4n7c32)cc1.[C-]#[N+]c1ccccc1N(c1ccccc1)c1ccc2c3cccc4c5cc6c(cc5n(c2c1)c34)c1cccc2c3ccc(N(c4ccccc4)c4ccccc4C#N)cc3n6c21
• InChI: InChI=1S/C60H44F2N4.C56H32N6/c1-35(2)37-11-19-41(20-12-37)63(43-23-15-39(61)16-24-43)45-27-29-47-49-7-5-9-51-53-34-58-54(33-57(53)65(59(49)51)55(47)31-45)52-10-6-8-50-48-30-28-46(32-56(48)66(58)60(50)52)64(44-25-17-40(62)18-26-44)42-21-13-38(14-22-42)36(3)4;1-58-48-23-9-11-25-50(48)60(37-17-6-3-7-18-37)39-27-29-41-43-20-13-22-45-47-32-53-46(33-54(47)62(56(43)45)52(41)31-39)44-21-12-19-42-40-28-26-38(30-51(40)61(53)55(42)44)59(36-15-4-2-5-16-36)49-24-10-8-14-35(49)34-57/h5-36H,1-4H3;2-33H
• InChIKey: ZPHKGNDJYKVCCH-UHFFFAOYSA-N
• XLogP: 32.80
• TPSA: 58.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1647.95
LogP ≤ 5	32.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-N,23-N-bis(4-fluorophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine;2-(N-[23-(N-(2-isocyanophenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-8-yl]anilino)benzonitrile?

The IUPAC name of 8-N,23-N-bis(4-fluorophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine;2-(N-[23-(N-(2-isocyanophenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-8-yl]anilino)benzonitrile (CID 162183057) is 8-N,23-N-bis(4-fluorophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine;2-(N-[23-(N-(2-isocyanophenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-8-yl]anilino)benzonitrile.

What is the SMILES notation for 8-N,23-N-bis(4-fluorophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine;2-(N-[23-(N-(2-isocyanophenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-8-yl]anilino)benzonitrile?

The canonical SMILES for 8-N,23-N-bis(4-fluorophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine;2-(N-[23-(N-(2-isocyanophenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-8-yl]anilino)benzonitrile is CC(C)c1ccc(N(c2ccc(F)cc2)c2ccc3c4cccc5c6cc7c(cc6n(c3c2)c45)c2cccc3c4ccc(N(c5ccc(F)cc5)c5ccc(C(C)C)cc5)cc4n7c32)cc1.[C-]#[N+]c1ccccc1N(c1ccccc1)c1ccc2c3cccc4c5cc6c(cc5n(c2c1)c34)c1cccc2c3ccc(N(c4ccccc4)c4ccccc4C#N)cc3n6c21.

What is the InChIKey of 8-N,23-N-bis(4-fluorophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine;2-(N-[23-(N-(2-isocyanophenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-8-yl]anilino)benzonitrile?

The InChIKey is ZPHKGNDJYKVCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44F2N4.C56H32N6/c1-35(2)37-11-19-41(20-12-37)63(43-23-15-39(61)16-24-43)45-27-29-47-49-7-5-9-51-53-34-58-54(33-57(53)65(59(49)51)55(47)31-45)52-10-6-8-50-48-30-28-46(32-56(48)66(58)60(50)52)64(44-25-17-40(62)18-26-44)42-21-13-38(14-22-42)36(3)4;1-58-48-23-9-11-25-50(48)60(37-17-6-3-7-18-37)39-27-29-41-43-20-13-22-45-47-32-53-46(33-54(47)62(56(43)45)52(41)31-39)44-21-12-19-42-40-28-26-38(30-51(40)61(53)55(42)44)59(36-15-4-2-5-16-36)49-24-10-8-14-35(49)34-57/h5-36H,1-4H3;2-33H.

What are the key properties of 8-N,23-N-bis(4-fluorophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine;2-(N-[23-(N-(2-isocyanophenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-8-yl]anilino)benzonitrile?

8-N,23-N-bis(4-fluorophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine;2-(N-[23-(N-(2-isocyanophenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-8-yl]anilino)benzonitrile has a molecular weight of 1647.95 g/mol, XLogP of 32.80, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N,23-N-bis(4-fluorophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine;2-(N-[23-(N-(2-isocyanophenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-8-yl]anilino)benzonitrile is sourced from PubChem (CID 162183057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).