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);bis(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)

C140H85N15 — CID 161411761

About 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);bis(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-6,9,16-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);bis(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 161411761) has the molecular formula C140H85N15 and a molecular weight of 1977.33 g/mol. Its IUPAC name is 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);bis(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-6,9,16-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);bis(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: 161411761
• Molecular Formula: C140H85N15
• Molecular Weight: 1977.33 g/mol
• Exact Mass: 1975.71
• IUPAC Name: 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);bis(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(-n2c3ccccc3c3cc4c(cc32)c2cccnc2c2ncccc42)cc1.c1ccc(-n2c3ccccc3c3ccc4c5cccnc5c5ncccc5c4c32)cc1
• InChI: InChI=1S/5C28H17N3/c2*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;2*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/h5*1-17H
• InChIKey: VVODGUYBDHVTRV-UHFFFAOYSA-N
• XLogP: 35.17
• TPSA: 153.55 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1977.33
LogP ≤ 5	35.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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-6,9,16-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);bis(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-6,9,16-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);bis(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 161411761) is 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);bis(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-6,9,16-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);bis(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-6,9,16-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);bis(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(-n2c3ccccc3c3cc4c(cc32)c2cccnc2c2ncccc42)cc1.c1ccc(-n2c3ccccc3c3ccc4c5cccnc5c5ncccc5c4c32)cc1.

What is the InChIKey of 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);bis(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 VVODGUYBDHVTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/5C28H17N3/c2*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;2*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/h5*1-17H.

What are the key properties of 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);bis(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-6,9,16-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);bis(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 1977.33 g/mol, XLogP of 35.17, 5 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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);bis(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 161411761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).