12-methyl-5-[4-[4-(12-methyl-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl)phenyl]phenyl]-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene

C50H32N6 — CID 163531915

About 12-methyl-5-[4-[4-(12-methyl-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl)phenyl]phenyl]-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene

12-methyl-5-[4-[4-(12-methyl-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl)phenyl]phenyl]-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene (PubChem CID 163531915) has the molecular formula C50H32N6 and a molecular weight of 716.85 g/mol. Its IUPAC name is 12-methyl-5-[4-[4-(12-methyl-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl)phenyl]phenyl]-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 12-methyl-5-[4-[4-(12-methyl-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl)phenyl]phenyl]-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
• PubChem CID: 163531915
• Molecular Formula: C50H32N6
• Molecular Weight: 716.85 g/mol
• Exact Mass: 716.27
• IUPAC Name: 12-methyl-5-[4-[4-(12-methyl-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl)phenyl]phenyl]-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
• SMILES: Cc1cccc2c3cc(-c4ccc(-c5ccc(-c6ccc7c(c6)c6cccc(C)c6n6c8ncccc8nc76)cc5)cc4)ccc3c3nc4cccnc4n3c12
• InChI: InChI=1S/C50H32N6/c1-29-7-3-9-37-41-27-35(21-23-39(41)47-53-43-11-5-25-51-49(43)55(47)45(29)37)33-17-13-31(14-18-33)32-15-19-34(20-16-32)36-22-24-40-42(28-36)38-10-4-8-30(2)46(38)56-48(40)54-44-12-6-26-52-50(44)56/h3-28H,1-2H3
• InChIKey: DTSFYENUZBWJKB-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 60.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.85
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-methyl-5-[4-[4-(12-methyl-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl)phenyl]phenyl]-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?

The IUPAC name of 12-methyl-5-[4-[4-(12-methyl-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl)phenyl]phenyl]-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene (CID 163531915) is 12-methyl-5-[4-[4-(12-methyl-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl)phenyl]phenyl]-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene.

What is the SMILES notation for 12-methyl-5-[4-[4-(12-methyl-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl)phenyl]phenyl]-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?

The canonical SMILES for 12-methyl-5-[4-[4-(12-methyl-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl)phenyl]phenyl]-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene is Cc1cccc2c3cc(-c4ccc(-c5ccc(-c6ccc7c(c6)c6cccc(C)c6n6c8ncccc8nc76)cc5)cc4)ccc3c3nc4cccnc4n3c12.

What is the InChIKey of 12-methyl-5-[4-[4-(12-methyl-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl)phenyl]phenyl]-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?

The InChIKey is DTSFYENUZBWJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N6/c1-29-7-3-9-37-41-27-35(21-23-39(41)47-53-43-11-5-25-51-49(43)55(47)45(29)37)33-17-13-31(14-18-33)32-15-19-34(20-16-32)36-22-24-40-42(28-36)38-10-4-8-30(2)46(38)56-48(40)54-44-12-6-26-52-50(44)56/h3-28H,1-2H3.

What are the key properties of 12-methyl-5-[4-[4-(12-methyl-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl)phenyl]phenyl]-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?

12-methyl-5-[4-[4-(12-methyl-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl)phenyl]phenyl]-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene has a molecular weight of 716.85 g/mol, XLogP of 12.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-methyl-5-[4-[4-(12-methyl-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl)phenyl]phenyl]-14,16,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 163531915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).