4-(2,3,4,5,6-pentadeuterio-N-[3,7,8,9,13,14,15,18,22,23,24,28,29,30-tetradecadeuterio-25-(4-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(31),2(19),3,6(11),7,9,12,14,16(32),17,21(26),22,24,27,29-pentadecaen-10-yl]anilino)benzonitrile

C56H32N6 — CID 164841351

About 4-(2,3,4,5,6-pentadeuterio-N-[3,7,8,9,13,14,15,18,22,23,24,28,29,30-tetradecadeuterio-25-(4-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(31),2(19),3,6(11),7,9,12,14,16(32),17,21(26),22,24,27,29-pentadecaen-10-yl]anilino)benzonitrile

4-(2,3,4,5,6-pentadeuterio-N-[3,7,8,9,13,14,15,18,22,23,24,28,29,30-tetradecadeuterio-25-(4-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(31),2(19),3,6(11),7,9,12,14,16(32),17,21(26),22,24,27,29-pentadecaen-10-yl]anilino)benzonitrile (PubChem CID 164841351) has the molecular formula C56H32N6 and a molecular weight of 813.06 g/mol. Its IUPAC name is 4-(2,3,4,5,6-pentadeuterio-N-[3,7,8,9,13,14,15,18,22,23,24,28,29,30-tetradecadeuterio-25-(4-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(31),2(19),3,6(11),7,9,12,14,16(32),17,21(26),22,24,27,29-pentadecaen-10-yl]anilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(2,3,4,5,6-pentadeuterio-N-[3,7,8,9,13,14,15,18,22,23,24,28,29,30-tetradecadeuterio-25-(4-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(31),2(19),3,6(11),7,9,12,14,16(32),17,21(26),22,24,27,29-pentadecaen-10-yl]anilino)benzonitrile
• PubChem CID: 164841351
• Molecular Formula: C56H32N6
• Molecular Weight: 813.06 g/mol
• Exact Mass: 812.42
• IUPAC Name: 4-(2,3,4,5,6-pentadeuterio-N-[3,7,8,9,13,14,15,18,22,23,24,28,29,30-tetradecadeuterio-25-(4-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(31),2(19),3,6(11),7,9,12,14,16(32),17,21(26),22,24,27,29-pentadecaen-10-yl]anilino)benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(N(c2ccc(C#N)cc2)c2c([2H])c([2H])c([2H])c3c2c2c([2H])c([2H])c([2H])c4c5c([2H])c6c(c([2H])c5n3c24)c2c([2H])c([2H])c([2H])c3c4c(N(c5ccc([N+]#[C-])cc5)c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c([2H])c([2H])c4n6c32)c([2H])c1[2H]
• InChI: InChI=1S/C56H32N6/c1-58-36-26-30-40(31-27-36)60(38-14-6-3-7-15-38)48-21-11-23-50-54(48)44-19-9-17-42-46-32-51-45(33-52(46)62(50)56(42)44)41-16-8-18-43-53-47(20-10-22-49(53)61(51)55(41)43)59(37-12-4-2-5-13-37)39-28-24-35(34-57)25-29-39/h2-33H/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,32D,33D
• InChIKey: CYZPHUREHFBFGX-MMZKWTPRSA-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	813.06
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 4-(2,3,4,5,6-pentadeuterio-N-[3,7,8,9,13,14,15,18,22,23,24,28,29,30-tetradecadeuterio-25-(4-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(31),2(19),3,6(11),7,9,12,14,16(32),17,21(26),22,24,27,29-pentadecaen-10-yl]anilino)benzonitrile?

The IUPAC name of 4-(2,3,4,5,6-pentadeuterio-N-[3,7,8,9,13,14,15,18,22,23,24,28,29,30-tetradecadeuterio-25-(4-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(31),2(19),3,6(11),7,9,12,14,16(32),17,21(26),22,24,27,29-pentadecaen-10-yl]anilino)benzonitrile (CID 164841351) is 4-(2,3,4,5,6-pentadeuterio-N-[3,7,8,9,13,14,15,18,22,23,24,28,29,30-tetradecadeuterio-25-(4-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(31),2(19),3,6(11),7,9,12,14,16(32),17,21(26),22,24,27,29-pentadecaen-10-yl]anilino)benzonitrile.

What is the SMILES notation for 4-(2,3,4,5,6-pentadeuterio-N-[3,7,8,9,13,14,15,18,22,23,24,28,29,30-tetradecadeuterio-25-(4-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(31),2(19),3,6(11),7,9,12,14,16(32),17,21(26),22,24,27,29-pentadecaen-10-yl]anilino)benzonitrile?

The canonical SMILES for 4-(2,3,4,5,6-pentadeuterio-N-[3,7,8,9,13,14,15,18,22,23,24,28,29,30-tetradecadeuterio-25-(4-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(31),2(19),3,6(11),7,9,12,14,16(32),17,21(26),22,24,27,29-pentadecaen-10-yl]anilino)benzonitrile is [2H]c1c([2H])c([2H])c(N(c2ccc(C#N)cc2)c2c([2H])c([2H])c([2H])c3c2c2c([2H])c([2H])c([2H])c4c5c([2H])c6c(c([2H])c5n3c24)c2c([2H])c([2H])c([2H])c3c4c(N(c5ccc([N+]#[C-])cc5)c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c([2H])c([2H])c4n6c32)c([2H])c1[2H].

What is the InChIKey of 4-(2,3,4,5,6-pentadeuterio-N-[3,7,8,9,13,14,15,18,22,23,24,28,29,30-tetradecadeuterio-25-(4-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(31),2(19),3,6(11),7,9,12,14,16(32),17,21(26),22,24,27,29-pentadecaen-10-yl]anilino)benzonitrile?

The InChIKey is CYZPHUREHFBFGX-MMZKWTPRSA-N. The full InChI is InChI=1S/C56H32N6/c1-58-36-26-30-40(31-27-36)60(38-14-6-3-7-15-38)48-21-11-23-50-54(48)44-19-9-17-42-46-32-51-45(33-52(46)62(50)56(42)44)41-16-8-18-43-53-47(20-10-22-49(53)61(51)55(41)43)59(37-12-4-2-5-13-37)39-28-24-35(34-57)25-29-39/h2-33H/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,32D,33D.

What are the key properties of 4-(2,3,4,5,6-pentadeuterio-N-[3,7,8,9,13,14,15,18,22,23,24,28,29,30-tetradecadeuterio-25-(4-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(31),2(19),3,6(11),7,9,12,14,16(32),17,21(26),22,24,27,29-pentadecaen-10-yl]anilino)benzonitrile?

4-(2,3,4,5,6-pentadeuterio-N-[3,7,8,9,13,14,15,18,22,23,24,28,29,30-tetradecadeuterio-25-(4-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(31),2(19),3,6(11),7,9,12,14,16(32),17,21(26),22,24,27,29-pentadecaen-10-yl]anilino)benzonitrile has a molecular weight of 813.06 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 4-(2,3,4,5,6-pentadeuterio-N-[3,7,8,9,13,14,15,18,22,23,24,28,29,30-tetradecadeuterio-25-(4-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(31),2(19),3,6(11),7,9,12,14,16(32),17,21(26),22,24,27,29-pentadecaen-10-yl]anilino)benzonitrile is sourced from PubChem (CID 164841351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).