16-phenyl-6,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;16-phenyl-6,9,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;bis(22-phenyl-6,9,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene);23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene

C141H86N14 — CID 160574115

About 16-phenyl-6,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;16-phenyl-6,9,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;bis(22-phenyl-6,9,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene);23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene

16-phenyl-6,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;16-phenyl-6,9,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;bis(22-phenyl-6,9,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene);23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene (PubChem CID 160574115) has the molecular formula C141H86N14 and a molecular weight of 1976.34 g/mol. Its IUPAC name is 16-phenyl-6,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;16-phenyl-6,9,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;bis(22-phenyl-6,9,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene);23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene.

Molecular Properties

• Compound Name: 16-phenyl-6,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;16-phenyl-6,9,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;bis(22-phenyl-6,9,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene);23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene
• PubChem CID: 160574115
• Molecular Formula: C141H86N14
• Molecular Weight: 1976.34 g/mol
• Exact Mass: 1974.72
• IUPAC Name: 16-phenyl-6,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;16-phenyl-6,9,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;bis(22-phenyl-6,9,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene);23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene
• SMILES: c1ccc(-n2c3ccccc3c3c4c(ccc32)c2cccnc2c2ncccc24)cc1.c1ccc(-n2c3ccccc3c3c4c(ccc32)c2cccnc2c2ncccc24)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)c2cccnc2c2ncccc42)cc1.c1ccc(-n2c3ccccc3c3ccc4c5cccnc5c5ccccc5c4c32)cc1.c1ccc(-n2c3ccccc3c3ccc4c5cccnc5c5ncccc5c4c32)cc1
• InChI: InChI=1S/C29H18N2.4C28H17N3/c1-2-9-19(10-3-1)31-26-15-7-6-11-20(26)25-17-16-22-24-14-8-18-30-28(24)23-13-5-4-12-21(23)27(22)29(25)31;2*1-2-8-18(9-3-1)31-23-13-5-4-10-21(23)26-24(31)15-14-19-20-11-6-16-29-27(20)28-22(25(19)26)12-7-17-30-28;1-2-8-18(9-3-1)31-24-13-5-4-10-19(24)22-15-14-20-21-11-6-16-29-26(21)27-23(12-7-17-30-27)25(20)28(22)31;1-2-8-18(9-3-1)31-25-13-5-4-10-19(25)24-16-22-20-11-6-14-29-27(20)28-21(12-7-15-30-28)23(22)17-26(24)31/h1-18H;4*1-17H
• InChIKey: RAXQZBJZGAEEKF-UHFFFAOYSA-N
• XLogP: 35.77
• TPSA: 140.66 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1976.34
LogP ≤ 5	35.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-phenyl-6,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;16-phenyl-6,9,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;bis(22-phenyl-6,9,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene);23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene?

The IUPAC name of 16-phenyl-6,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;16-phenyl-6,9,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;bis(22-phenyl-6,9,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene);23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene (CID 160574115) is 16-phenyl-6,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;16-phenyl-6,9,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;bis(22-phenyl-6,9,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene);23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene.

What is the SMILES notation for 16-phenyl-6,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;16-phenyl-6,9,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;bis(22-phenyl-6,9,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene);23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene?

The canonical SMILES for 16-phenyl-6,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;16-phenyl-6,9,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;bis(22-phenyl-6,9,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene);23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene is c1ccc(-n2c3ccccc3c3c4c(ccc32)c2cccnc2c2ncccc24)cc1.c1ccc(-n2c3ccccc3c3c4c(ccc32)c2cccnc2c2ncccc24)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)c2cccnc2c2ncccc42)cc1.c1ccc(-n2c3ccccc3c3ccc4c5cccnc5c5ccccc5c4c32)cc1.c1ccc(-n2c3ccccc3c3ccc4c5cccnc5c5ncccc5c4c32)cc1.

What is the InChIKey of 16-phenyl-6,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;16-phenyl-6,9,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;bis(22-phenyl-6,9,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene);23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene?

The InChIKey is RAXQZBJZGAEEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N2.4C28H17N3/c1-2-9-19(10-3-1)31-26-15-7-6-11-20(26)25-17-16-22-24-14-8-18-30-28(24)23-13-5-4-12-21(23)27(22)29(25)31;2*1-2-8-18(9-3-1)31-23-13-5-4-10-21(23)26-24(31)15-14-19-20-11-6-16-29-27(20)28-22(25(19)26)12-7-17-30-28;1-2-8-18(9-3-1)31-24-13-5-4-10-19(24)22-15-14-20-21-11-6-16-29-26(21)27-23(12-7-17-30-27)25(20)28(22)31;1-2-8-18(9-3-1)31-25-13-5-4-10-19(25)24-16-22-20-11-6-14-29-27(20)28-21(12-7-15-30-28)23(22)17-26(24)31/h1-18H;4*1-17H.

What are the key properties of 16-phenyl-6,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;16-phenyl-6,9,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;bis(22-phenyl-6,9,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene);23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene?

16-phenyl-6,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;16-phenyl-6,9,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;bis(22-phenyl-6,9,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene);23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene has a molecular weight of 1976.34 g/mol, XLogP of 35.77, 5 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 16-phenyl-6,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;16-phenyl-6,9,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;bis(22-phenyl-6,9,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene);23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene is sourced from PubChem (CID 160574115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).