13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-10,12-diazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,5,8,10,12-pentazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,10,12-triazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;5,6,7-triisocyano-13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4(9),5,7,10,13,15,17,19,21,23-dodecaene-8-carbonitrile

C177H104N16 — CID 158612530

About 13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-10,12-diazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,5,8,10,12-pentazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,10,12-triazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;5,6,7-triisocyano-13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4(9),5,7,10,13,15,17,19,21,23-dodecaene-8-carbonitrile

13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-10,12-diazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,5,8,10,12-pentazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,10,12-triazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;5,6,7-triisocyano-13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4(9),5,7,10,13,15,17,19,21,23-dodecaene-8-carbonitrile (PubChem CID 158612530) has the molecular formula C177H104N16 and a molecular weight of 2454.89 g/mol. Its IUPAC name is 13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-10,12-diazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,5,8,10,12-pentazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,10,12-triazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;5,6,7-triisocyano-13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4(9),5,7,10,13,15,17,19,21,23-dodecaene-8-carbonitrile.

Molecular Properties

• Compound Name: 13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-10,12-diazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,5,8,10,12-pentazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,10,12-triazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;5,6,7-triisocyano-13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4(9),5,7,10,13,15,17,19,21,23-dodecaene-8-carbonitrile
• PubChem CID: 158612530
• Molecular Formula: C177H104N16
• Molecular Weight: 2454.89 g/mol
• Exact Mass: 2452.86
• IUPAC Name: 13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-10,12-diazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,5,8,10,12-pentazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,10,12-triazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;5,6,7-triisocyano-13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4(9),5,7,10,13,15,17,19,21,23-dodecaene-8-carbonitrile
• SMILES: [C-]#[N+]c1c([N+]#[C-])c([N+]#[C-])c2cc3c4cc5ccccc5cc4c4c(-c5ccccc5)cc(-c5ccccc5)n4c3cc2c1C#N.c1ccc(-c2cc(-c3ccccc3)n3c4cc5ccccc5cc4c4cc5ccccc5cc4c23)cc1.c1ccc(-c2cc(-c3ccccc3)n3c4nc5ccccc5cc4c4cc5ccccc5cc4c23)cc1.c1ccc(-c2cc(-c3ccccc3)n3c4nc5ccccc5nc4c4cc5ccccc5cc4c23)cc1.c1ccc(-c2cc(-c3ccccc3)n3c4nc5nccnc5nc4c4cc5ccccc5cc4c23)cc1
• InChI: InChI=1S/C40H19N5.C36H23N.C35H22N2.C34H21N3.C32H19N5/c1-42-37-32-20-31-29-18-26-16-10-11-17-27(26)19-33(29)40-28(24-12-6-4-7-13-24)21-35(25-14-8-5-9-15-25)45(40)36(31)22-30(32)34(23-41)38(43-2)39(37)44-3;1-3-11-24(12-4-1)30-23-34(25-13-5-2-6-14-25)37-35-22-29-18-10-9-16-27(29)20-32(35)31-19-26-15-7-8-17-28(26)21-33(31)36(30)37;1-3-11-23(12-4-1)28-22-33(24-13-5-2-6-14-24)37-34(28)30-20-26-16-8-7-15-25(26)19-29(30)31-21-27-17-9-10-18-32(27)36-35(31)37;1-3-11-22(12-4-1)26-21-31(23-13-5-2-6-14-23)37-33(26)28-20-25-16-8-7-15-24(25)19-27(28)32-34(37)36-30-18-10-9-17-29(30)35-32;1-3-9-20(10-4-1)24-19-27(21-11-5-2-6-12-21)37-29(24)26-18-23-14-8-7-13-22(23)17-25(26)28-32(37)36-31-30(35-28)33-15-16-34-31/h4-22H;1-23H;1-22H;1-21H;1-19H
• InChIKey: HWZXPIGCIRCMDY-UHFFFAOYSA-N
• XLogP: 46.72
• TPSA: 149.15 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2454.89
LogP ≤ 5	46.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-10,12-diazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,5,8,10,12-pentazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,10,12-triazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;5,6,7-triisocyano-13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4(9),5,7,10,13,15,17,19,21,23-dodecaene-8-carbonitrile?

The IUPAC name of 13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-10,12-diazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,5,8,10,12-pentazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,10,12-triazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;5,6,7-triisocyano-13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4(9),5,7,10,13,15,17,19,21,23-dodecaene-8-carbonitrile (CID 158612530) is 13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-10,12-diazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,5,8,10,12-pentazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,10,12-triazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;5,6,7-triisocyano-13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4(9),5,7,10,13,15,17,19,21,23-dodecaene-8-carbonitrile.

What is the SMILES notation for 13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-10,12-diazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,5,8,10,12-pentazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,10,12-triazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;5,6,7-triisocyano-13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4(9),5,7,10,13,15,17,19,21,23-dodecaene-8-carbonitrile?

The canonical SMILES for 13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-10,12-diazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,5,8,10,12-pentazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,10,12-triazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;5,6,7-triisocyano-13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4(9),5,7,10,13,15,17,19,21,23-dodecaene-8-carbonitrile is [C-]#[N+]c1c([N+]#[C-])c([N+]#[C-])c2cc3c4cc5ccccc5cc4c4c(-c5ccccc5)cc(-c5ccccc5)n4c3cc2c1C#N.c1ccc(-c2cc(-c3ccccc3)n3c4cc5ccccc5cc4c4cc5ccccc5cc4c23)cc1.c1ccc(-c2cc(-c3ccccc3)n3c4nc5ccccc5cc4c4cc5ccccc5cc4c23)cc1.c1ccc(-c2cc(-c3ccccc3)n3c4nc5ccccc5nc4c4cc5ccccc5cc4c23)cc1.c1ccc(-c2cc(-c3ccccc3)n3c4nc5nccnc5nc4c4cc5ccccc5cc4c23)cc1.

What is the InChIKey of 13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-10,12-diazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,5,8,10,12-pentazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,10,12-triazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;5,6,7-triisocyano-13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4(9),5,7,10,13,15,17,19,21,23-dodecaene-8-carbonitrile?

The InChIKey is HWZXPIGCIRCMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H19N5.C36H23N.C35H22N2.C34H21N3.C32H19N5/c1-42-37-32-20-31-29-18-26-16-10-11-17-27(26)19-33(29)40-28(24-12-6-4-7-13-24)21-35(25-14-8-5-9-15-25)45(40)36(31)22-30(32)34(23-41)38(43-2)39(37)44-3;1-3-11-24(12-4-1)30-23-34(25-13-5-2-6-14-25)37-35-22-29-18-10-9-16-27(29)20-32(35)31-19-26-15-7-8-17-28(26)21-33(31)36(30)37;1-3-11-23(12-4-1)28-22-33(24-13-5-2-6-14-24)37-34(28)30-20-26-16-8-7-15-25(26)19-29(30)31-21-27-17-9-10-18-32(27)36-35(31)37;1-3-11-22(12-4-1)26-21-31(23-13-5-2-6-14-23)37-33(26)28-20-25-16-8-7-15-24(25)19-27(28)32-34(37)36-30-18-10-9-17-29(30)35-32;1-3-9-20(10-4-1)24-19-27(21-11-5-2-6-12-21)37-29(24)26-18-23-14-8-7-13-22(23)17-25(26)28-32(37)36-31-30(35-28)33-15-16-34-31/h4-22H;1-23H;1-22H;1-21H;1-19H.

What are the key properties of 13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-10,12-diazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,5,8,10,12-pentazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,10,12-triazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;5,6,7-triisocyano-13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4(9),5,7,10,13,15,17,19,21,23-dodecaene-8-carbonitrile?

13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-10,12-diazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,5,8,10,12-pentazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,10,12-triazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;5,6,7-triisocyano-13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4(9),5,7,10,13,15,17,19,21,23-dodecaene-8-carbonitrile has a molecular weight of 2454.89 g/mol, XLogP of 46.72, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-10,12-diazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,5,8,10,12-pentazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;13,15-diphenyl-3,10,12-triazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene;5,6,7-triisocyano-13,15-diphenyl-12-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4(9),5,7,10,13,15,17,19,21,23-dodecaene-8-carbonitrile is sourced from PubChem (CID 158612530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).