2-(2,3,4,5,6-pentadeuterio-N-[23-(2-isocyano-N-(2,3,4,5,6-pentadeuteriophenyl)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

C56H32N6 — CID 164841267

About 2-(2,3,4,5,6-pentadeuterio-N-[23-(2-isocyano-N-(2,3,4,5,6-pentadeuteriophenyl)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

2-(2,3,4,5,6-pentadeuterio-N-[23-(2-isocyano-N-(2,3,4,5,6-pentadeuteriophenyl)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 164841267) has the molecular formula C56H32N6 and a molecular weight of 798.98 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentadeuterio-N-[23-(2-isocyano-N-(2,3,4,5,6-pentadeuteriophenyl)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: 2-(2,3,4,5,6-pentadeuterio-N-[23-(2-isocyano-N-(2,3,4,5,6-pentadeuteriophenyl)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: 164841267
• Molecular Formula: C56H32N6
• Molecular Weight: 798.98 g/mol
• Exact Mass: 798.33
• IUPAC Name: 2-(2,3,4,5,6-pentadeuterio-N-[23-(2-isocyano-N-(2,3,4,5,6-pentadeuteriophenyl)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: [2H]c1c([2H])c([2H])c(N(c2ccc3c4cccc5c6cc7c(cc6n(c3c2)c45)c2cccc3c4ccc(N(c5ccccc5[N+]#[C-])c5c([2H])c([2H])c([2H])c([2H])c5[2H])cc4n7c32)c2ccccc2C#N)c([2H])c1[2H]
• InChI: InChI=1S/C56H32N6/c1-58-48-23-9-11-25-50(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/h2-33H/i2D,3D,4D,5D,6D,7D,15D,16D,17D,18D
• InChIKey: IKQQZJCAZZJJBM-GKLMEPTRSA-N
• XLogP: 15.35
• TPSA: 43.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.98
LogP ≤ 5	15.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentadeuterio-N-[23-(2-isocyano-N-(2,3,4,5,6-pentadeuteriophenyl)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 2-(2,3,4,5,6-pentadeuterio-N-[23-(2-isocyano-N-(2,3,4,5,6-pentadeuteriophenyl)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 164841267) is 2-(2,3,4,5,6-pentadeuterio-N-[23-(2-isocyano-N-(2,3,4,5,6-pentadeuteriophenyl)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 2-(2,3,4,5,6-pentadeuterio-N-[23-(2-isocyano-N-(2,3,4,5,6-pentadeuteriophenyl)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 2-(2,3,4,5,6-pentadeuterio-N-[23-(2-isocyano-N-(2,3,4,5,6-pentadeuteriophenyl)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 [2H]c1c([2H])c([2H])c(N(c2ccc3c4cccc5c6cc7c(cc6n(c3c2)c45)c2cccc3c4ccc(N(c5ccccc5[N+]#[C-])c5c([2H])c([2H])c([2H])c([2H])c5[2H])cc4n7c32)c2ccccc2C#N)c([2H])c1[2H].

What is the InChIKey of 2-(2,3,4,5,6-pentadeuterio-N-[23-(2-isocyano-N-(2,3,4,5,6-pentadeuteriophenyl)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 IKQQZJCAZZJJBM-GKLMEPTRSA-N. The full InChI is InChI=1S/C56H32N6/c1-58-48-23-9-11-25-50(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/h2-33H/i2D,3D,4D,5D,6D,7D,15D,16D,17D,18D.

What are the key properties of 2-(2,3,4,5,6-pentadeuterio-N-[23-(2-isocyano-N-(2,3,4,5,6-pentadeuteriophenyl)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?

2-(2,3,4,5,6-pentadeuterio-N-[23-(2-isocyano-N-(2,3,4,5,6-pentadeuteriophenyl)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 798.98 g/mol, XLogP of 15.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3,4,5,6-pentadeuterio-N-[23-(2-isocyano-N-(2,3,4,5,6-pentadeuteriophenyl)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 164841267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).