13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.03,8.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.05,10.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;17,19-diphenyl-16-azaoctacyclo[19.12.0.02,15.03,8.09,14.016,20.022,27.028,33]tritriaconta-1(21),2(15),3,5,7,9,11,13,17,19,22,24,26,28,30,32-hexadecaene;5,6,7-triisocyano-13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.04,9.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene-8-carbonitrile

C168H98N8 — CID 158467656

About 13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.03,8.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.05,10.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;17,19-diphenyl-16-azaoctacyclo[19.12.0.02,15.03,8.09,14.016,20.022,27.028,33]tritriaconta-1(21),2(15),3,5,7,9,11,13,17,19,22,24,26,28,30,32-hexadecaene;5,6,7-triisocyano-13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.04,9.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene-8-carbonitrile

13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.03,8.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.05,10.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;17,19-diphenyl-16-azaoctacyclo[19.12.0.02,15.03,8.09,14.016,20.022,27.028,33]tritriaconta-1(21),2(15),3,5,7,9,11,13,17,19,22,24,26,28,30,32-hexadecaene;5,6,7-triisocyano-13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.04,9.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene-8-carbonitrile (PubChem CID 158467656) has the molecular formula C168H98N8 and a molecular weight of 2228.69 g/mol. Its IUPAC name is 13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.03,8.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.05,10.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;17,19-diphenyl-16-azaoctacyclo[19.12.0.02,15.03,8.09,14.016,20.022,27.028,33]tritriaconta-1(21),2(15),3,5,7,9,11,13,17,19,22,24,26,28,30,32-hexadecaene;5,6,7-triisocyano-13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.04,9.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene-8-carbonitrile.

Molecular Properties

• Compound Name: 13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.03,8.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.05,10.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;17,19-diphenyl-16-azaoctacyclo[19.12.0.02,15.03,8.09,14.016,20.022,27.028,33]tritriaconta-1(21),2(15),3,5,7,9,11,13,17,19,22,24,26,28,30,32-hexadecaene;5,6,7-triisocyano-13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.04,9.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene-8-carbonitrile
• PubChem CID: 158467656
• Molecular Formula: C168H98N8
• Molecular Weight: 2228.69 g/mol
• Exact Mass: 2226.79
• IUPAC Name: 13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.03,8.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.05,10.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;17,19-diphenyl-16-azaoctacyclo[19.12.0.02,15.03,8.09,14.016,20.022,27.028,33]tritriaconta-1(21),2(15),3,5,7,9,11,13,17,19,22,24,26,28,30,32-hexadecaene;5,6,7-triisocyano-13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.04,9.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene-8-carbonitrile
• SMILES: [C-]#[N+]c1c([N+]#[C-])c([N+]#[C-])c2cc3c4c5ccccc5c5ccccc5c4c4c(-c5ccccc5)cc(-c5ccccc5)n4c3cc2c1C#N.c1ccc(-c2cc(-c3ccccc3)n3c2c2c4ccccc4c4ccccc4c2c2c4ccccc4c4ccccc4c23)cc1.c1ccc(-c2cc(-c3ccccc3)n3c2c2c4ccccc4c4ccccc4c2c2ccc4ccccc4c23)cc1.c1ccc(-c2cc(-c3ccccc3)n3c4ccc5ccccc5c4c4c5ccccc5c5ccccc5c4c23)cc1
• InChI: InChI=1S/C44H21N5.C44H27N.2C40H25N/c1-46-41-34-22-35-38(24-33(34)36(25-45)42(47-2)43(41)48-3)49-37(27-16-8-5-9-17-27)23-32(26-14-6-4-7-15-26)44(49)40-31-21-13-11-19-29(31)28-18-10-12-20-30(28)39(35)40;1-3-15-28(16-4-1)38-27-39(29-17-5-2-6-18-29)45-43-37-26-14-10-22-33(37)32-21-9-13-25-36(32)41(43)40-34-23-11-7-19-30(34)31-20-8-12-24-35(31)42(40)44(38)45;1-3-13-26(14-4-1)34-25-36(28-16-5-2-6-17-28)41-35-24-23-27-15-7-8-18-29(27)37(35)38-32-21-11-9-19-30(32)31-20-10-12-22-33(31)39(38)40(34)41;1-3-13-26(14-4-1)35-25-36(28-16-5-2-6-17-28)41-39-29-18-8-7-15-27(29)23-24-34(39)37-32-21-11-9-19-30(32)31-20-10-12-22-33(31)38(37)40(35)41/h4-24H;1-27H;2*1-25H
• InChIKey: HFYLCELXIIHQON-UHFFFAOYSA-N
• XLogP: 46.83
• TPSA: 54.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2228.69
LogP ≤ 5	46.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.03,8.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.05,10.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;17,19-diphenyl-16-azaoctacyclo[19.12.0.02,15.03,8.09,14.016,20.022,27.028,33]tritriaconta-1(21),2(15),3,5,7,9,11,13,17,19,22,24,26,28,30,32-hexadecaene;5,6,7-triisocyano-13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.04,9.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene-8-carbonitrile?

The IUPAC name of 13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.03,8.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.05,10.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;17,19-diphenyl-16-azaoctacyclo[19.12.0.02,15.03,8.09,14.016,20.022,27.028,33]tritriaconta-1(21),2(15),3,5,7,9,11,13,17,19,22,24,26,28,30,32-hexadecaene;5,6,7-triisocyano-13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.04,9.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene-8-carbonitrile (CID 158467656) is 13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.03,8.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.05,10.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;17,19-diphenyl-16-azaoctacyclo[19.12.0.02,15.03,8.09,14.016,20.022,27.028,33]tritriaconta-1(21),2(15),3,5,7,9,11,13,17,19,22,24,26,28,30,32-hexadecaene;5,6,7-triisocyano-13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.04,9.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene-8-carbonitrile.

What is the SMILES notation for 13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.03,8.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.05,10.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;17,19-diphenyl-16-azaoctacyclo[19.12.0.02,15.03,8.09,14.016,20.022,27.028,33]tritriaconta-1(21),2(15),3,5,7,9,11,13,17,19,22,24,26,28,30,32-hexadecaene;5,6,7-triisocyano-13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.04,9.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene-8-carbonitrile?

The canonical SMILES for 13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.03,8.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.05,10.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;17,19-diphenyl-16-azaoctacyclo[19.12.0.02,15.03,8.09,14.016,20.022,27.028,33]tritriaconta-1(21),2(15),3,5,7,9,11,13,17,19,22,24,26,28,30,32-hexadecaene;5,6,7-triisocyano-13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.04,9.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene-8-carbonitrile is [C-]#[N+]c1c([N+]#[C-])c([N+]#[C-])c2cc3c4c5ccccc5c5ccccc5c4c4c(-c5ccccc5)cc(-c5ccccc5)n4c3cc2c1C#N.c1ccc(-c2cc(-c3ccccc3)n3c2c2c4ccccc4c4ccccc4c2c2c4ccccc4c4ccccc4c23)cc1.c1ccc(-c2cc(-c3ccccc3)n3c2c2c4ccccc4c4ccccc4c2c2ccc4ccccc4c23)cc1.c1ccc(-c2cc(-c3ccccc3)n3c4ccc5ccccc5c4c4c5ccccc5c5ccccc5c4c23)cc1.

What is the InChIKey of 13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.03,8.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.05,10.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;17,19-diphenyl-16-azaoctacyclo[19.12.0.02,15.03,8.09,14.016,20.022,27.028,33]tritriaconta-1(21),2(15),3,5,7,9,11,13,17,19,22,24,26,28,30,32-hexadecaene;5,6,7-triisocyano-13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.04,9.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene-8-carbonitrile?

The InChIKey is HFYLCELXIIHQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H21N5.C44H27N.2C40H25N/c1-46-41-34-22-35-38(24-33(34)36(25-45)42(47-2)43(41)48-3)49-37(27-16-8-5-9-17-27)23-32(26-14-6-4-7-15-26)44(49)40-31-21-13-11-19-29(31)28-18-10-12-20-30(28)39(35)40;1-3-15-28(16-4-1)38-27-39(29-17-5-2-6-18-29)45-43-37-26-14-10-22-33(37)32-21-9-13-25-36(32)41(43)40-34-23-11-7-19-30(34)31-20-8-12-24-35(31)42(40)44(38)45;1-3-13-26(14-4-1)34-25-36(28-16-5-2-6-17-28)41-35-24-23-27-15-7-8-18-29(27)37(35)38-32-21-11-9-19-30(32)31-20-10-12-22-33(31)39(38)40(34)41;1-3-13-26(14-4-1)35-25-36(28-16-5-2-6-17-28)41-39-29-18-8-7-15-27(29)23-24-34(39)37-32-21-11-9-19-30(32)31-20-10-12-22-33(31)38(37)40(35)41/h4-24H;1-27H;2*1-25H.

What are the key properties of 13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.03,8.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.05,10.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;17,19-diphenyl-16-azaoctacyclo[19.12.0.02,15.03,8.09,14.016,20.022,27.028,33]tritriaconta-1(21),2(15),3,5,7,9,11,13,17,19,22,24,26,28,30,32-hexadecaene;5,6,7-triisocyano-13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.04,9.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene-8-carbonitrile?

13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.03,8.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.05,10.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;17,19-diphenyl-16-azaoctacyclo[19.12.0.02,15.03,8.09,14.016,20.022,27.028,33]tritriaconta-1(21),2(15),3,5,7,9,11,13,17,19,22,24,26,28,30,32-hexadecaene;5,6,7-triisocyano-13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.04,9.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene-8-carbonitrile has a molecular weight of 2228.69 g/mol, XLogP of 46.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.03,8.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.05,10.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;17,19-diphenyl-16-azaoctacyclo[19.12.0.02,15.03,8.09,14.016,20.022,27.028,33]tritriaconta-1(21),2(15),3,5,7,9,11,13,17,19,22,24,26,28,30,32-hexadecaene;5,6,7-triisocyano-13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.04,9.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene-8-carbonitrile is sourced from PubChem (CID 158467656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).