16-phenyl-12,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;22-phenyl-3,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaene;22-phenyl-12,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene;23-phenyl-3,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene

C116H72N8 — CID 159176127

About 16-phenyl-12,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;22-phenyl-3,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaene;22-phenyl-12,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene;23-phenyl-3,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene

16-phenyl-12,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;22-phenyl-3,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaene;22-phenyl-12,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene;23-phenyl-3,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene (PubChem CID 159176127) has the molecular formula C116H72N8 and a molecular weight of 1577.91 g/mol. Its IUPAC name is 16-phenyl-12,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;22-phenyl-3,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaene;22-phenyl-12,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene;23-phenyl-3,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene.

Molecular Properties

• Compound Name: 16-phenyl-12,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;22-phenyl-3,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaene;22-phenyl-12,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene;23-phenyl-3,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
• PubChem CID: 159176127
• Molecular Formula: C116H72N8
• Molecular Weight: 1577.91 g/mol
• Exact Mass: 1576.59
• IUPAC Name: 16-phenyl-12,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;22-phenyl-3,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaene;22-phenyl-12,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene;23-phenyl-3,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
• SMILES: c1ccc(-n2c3ccccc3c3c4c(ccc32)c2ccccc2c2cccnc24)cc1.c1ccc(-n2c3ccccc3c3c4c5ccccc5c5cccnc5c4ccc32)cc1.c1ccc(-n2c3ccccc3c3cc4c5ccccc5c5cccnc5c4cc32)cc1.c1ccc(-n2c3ccccc3c3ccc4c5ccccc5c5cccnc5c4c32)cc1
• InChI: InChI=1S/4C29H18N2/c1-2-9-19(10-3-1)31-25-15-7-6-13-24(25)27-26(31)17-16-22-20-11-4-5-12-21(20)23-14-8-18-30-29(23)28(22)27;1-2-9-19(10-3-1)31-25-15-7-6-13-23(25)28-26(31)17-16-24-27(28)21-12-5-4-11-20(21)22-14-8-18-30-29(22)24;1-2-9-19(10-3-1)31-26-15-7-6-13-22(26)25-17-16-23-20-11-4-5-12-21(20)24-14-8-18-30-28(24)27(23)29(25)31;1-2-9-19(10-3-1)31-27-15-7-6-13-22(27)25-17-24-21-12-5-4-11-20(21)23-14-8-16-30-29(23)26(24)18-28(25)31/h4*1-18H
• InChIKey: KMHMJSWBJUWRTL-UHFFFAOYSA-N
• XLogP: 30.55
• TPSA: 71.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1577.91
LogP ≤ 5	30.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-12,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;22-phenyl-3,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaene;22-phenyl-12,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene;23-phenyl-3,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene?

The IUPAC name of 16-phenyl-12,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;22-phenyl-3,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaene;22-phenyl-12,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene;23-phenyl-3,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene (CID 159176127) is 16-phenyl-12,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;22-phenyl-3,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaene;22-phenyl-12,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene;23-phenyl-3,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene.

What is the SMILES notation for 16-phenyl-12,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;22-phenyl-3,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaene;22-phenyl-12,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene;23-phenyl-3,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene?

The canonical SMILES for 16-phenyl-12,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;22-phenyl-3,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaene;22-phenyl-12,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene;23-phenyl-3,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene is c1ccc(-n2c3ccccc3c3c4c(ccc32)c2ccccc2c2cccnc24)cc1.c1ccc(-n2c3ccccc3c3c4c5ccccc5c5cccnc5c4ccc32)cc1.c1ccc(-n2c3ccccc3c3cc4c5ccccc5c5cccnc5c4cc32)cc1.c1ccc(-n2c3ccccc3c3ccc4c5ccccc5c5cccnc5c4c32)cc1.

What is the InChIKey of 16-phenyl-12,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;22-phenyl-3,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaene;22-phenyl-12,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene;23-phenyl-3,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene?

The InChIKey is KMHMJSWBJUWRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C29H18N2/c1-2-9-19(10-3-1)31-25-15-7-6-13-24(25)27-26(31)17-16-22-20-11-4-5-12-21(20)23-14-8-18-30-29(23)28(22)27;1-2-9-19(10-3-1)31-25-15-7-6-13-23(25)28-26(31)17-16-24-27(28)21-12-5-4-11-20(21)22-14-8-18-30-29(22)24;1-2-9-19(10-3-1)31-26-15-7-6-13-22(26)25-17-16-23-20-11-4-5-12-21(20)24-14-8-18-30-28(24)27(23)29(25)31;1-2-9-19(10-3-1)31-27-15-7-6-13-22(27)25-17-24-21-12-5-4-11-20(21)23-14-8-16-30-29(23)26(24)18-28(25)31/h4*1-18H.

What are the key properties of 16-phenyl-12,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;22-phenyl-3,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaene;22-phenyl-12,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene;23-phenyl-3,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene?

16-phenyl-12,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;22-phenyl-3,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaene;22-phenyl-12,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene;23-phenyl-3,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene has a molecular weight of 1577.91 g/mol, XLogP of 30.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 16-phenyl-12,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;22-phenyl-3,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaene;22-phenyl-12,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene;23-phenyl-3,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene is sourced from PubChem (CID 159176127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).