16-phenyl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyridin-4-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyrimidin-2-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(1,3,5-triazin-2-yl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene

C106H62N18 — CID 159415190

About 16-phenyl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyridin-4-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyrimidin-2-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(1,3,5-triazin-2-yl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene

16-phenyl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyridin-4-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyrimidin-2-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(1,3,5-triazin-2-yl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene (PubChem CID 159415190) has the molecular formula C106H62N18 and a molecular weight of 1587.79 g/mol. Its IUPAC name is 16-phenyl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyridin-4-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyrimidin-2-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(1,3,5-triazin-2-yl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene.

Molecular Properties

• Compound Name: 16-phenyl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyridin-4-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyrimidin-2-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(1,3,5-triazin-2-yl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene
• PubChem CID: 159415190
• Molecular Formula: C106H62N18
• Molecular Weight: 1587.79 g/mol
• Exact Mass: 1586.54
• IUPAC Name: 16-phenyl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyridin-4-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyrimidin-2-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(1,3,5-triazin-2-yl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene
• SMILES: c1ccc(-n2c3ccccc3c3ccc4c5nccnc5c5ccccc5c4c32)cc1.c1ccc2c(c1)c1nccnc1c1ccc3c4ccccc4n(-c4ccncc4)c3c21.c1ccc2c(c1)c1nccnc1c1ccc3c4ccccc4n(-c4ncncn4)c3c21.c1cnc(-n2c3ccccc3c3ccc4c5nccnc5c5ccccc5c4c32)nc1
• InChI: InChI=1S/C28H17N3.C27H16N4.C26H15N5.C25H14N6/c1-2-8-18(9-3-1)31-24-13-7-6-10-19(24)22-14-15-23-25(28(22)31)20-11-4-5-12-21(20)26-27(23)30-17-16-29-26;1-2-7-20-19(6-1)24-22(26-25(20)29-15-16-30-26)10-9-21-18-5-3-4-8-23(18)31(27(21)24)17-11-13-28-14-12-17;1-2-8-18-17(7-1)22-20(24-23(18)27-14-15-28-24)11-10-19-16-6-3-4-9-21(16)31(25(19)22)26-29-12-5-13-30-26;1-2-7-17-16(6-1)21-19(23-22(17)27-11-12-28-23)10-9-18-15-5-3-4-8-20(15)31(24(18)21)25-29-13-26-14-30-25/h1-17H;1-16H;1-15H;1-14H
• InChIKey: LPBNUGNLHQEGBM-UHFFFAOYSA-N
• XLogP: 24.50
• TPSA: 200.18 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1587.79
LogP ≤ 5	24.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyridin-4-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyrimidin-2-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(1,3,5-triazin-2-yl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene?

The IUPAC name of 16-phenyl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyridin-4-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyrimidin-2-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(1,3,5-triazin-2-yl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene (CID 159415190) is 16-phenyl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyridin-4-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyrimidin-2-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(1,3,5-triazin-2-yl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene.

What is the SMILES notation for 16-phenyl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyridin-4-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyrimidin-2-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(1,3,5-triazin-2-yl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene?

The canonical SMILES for 16-phenyl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyridin-4-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyrimidin-2-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(1,3,5-triazin-2-yl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene is c1ccc(-n2c3ccccc3c3ccc4c5nccnc5c5ccccc5c4c32)cc1.c1ccc2c(c1)c1nccnc1c1ccc3c4ccccc4n(-c4ccncc4)c3c21.c1ccc2c(c1)c1nccnc1c1ccc3c4ccccc4n(-c4ncncn4)c3c21.c1cnc(-n2c3ccccc3c3ccc4c5nccnc5c5ccccc5c4c32)nc1.

What is the InChIKey of 16-phenyl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyridin-4-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyrimidin-2-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(1,3,5-triazin-2-yl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene?

The InChIKey is LPBNUGNLHQEGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3.C27H16N4.C26H15N5.C25H14N6/c1-2-8-18(9-3-1)31-24-13-7-6-10-19(24)22-14-15-23-25(28(22)31)20-11-4-5-12-21(20)26-27(23)30-17-16-29-26;1-2-7-20-19(6-1)24-22(26-25(20)29-15-16-30-26)10-9-21-18-5-3-4-8-23(18)31(27(21)24)17-11-13-28-14-12-17;1-2-8-18-17(7-1)22-20(24-23(18)27-14-15-28-24)11-10-19-16-6-3-4-9-21(16)31(25(19)22)26-29-12-5-13-30-26;1-2-7-17-16(6-1)21-19(23-22(17)27-11-12-28-23)10-9-18-15-5-3-4-8-20(15)31(24(18)21)25-29-13-26-14-30-25/h1-17H;1-16H;1-15H;1-14H.

What are the key properties of 16-phenyl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyridin-4-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyrimidin-2-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(1,3,5-triazin-2-yl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene?

16-phenyl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyridin-4-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyrimidin-2-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(1,3,5-triazin-2-yl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene has a molecular weight of 1587.79 g/mol, XLogP of 24.50, 4 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 16-phenyl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyridin-4-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-pyrimidin-2-yl-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(1,3,5-triazin-2-yl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene is sourced from PubChem (CID 159415190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).