6-(3,10,12-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-21-yl)-3,10,12,15-tetrazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene

C43H23N7 — CID 146436934

About 6-(3,10,12-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-21-yl)-3,10,12,15-tetrazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene

6-(3,10,12-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-21-yl)-3,10,12,15-tetrazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene (PubChem CID 146436934) has the molecular formula C43H23N7 and a molecular weight of 637.71 g/mol. Its IUPAC name is 6-(3,10,12-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-21-yl)-3,10,12,15-tetrazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene.

Molecular Properties

• Compound Name: 6-(3,10,12-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-21-yl)-3,10,12,15-tetrazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene
• PubChem CID: 146436934
• Molecular Formula: C43H23N7
• Molecular Weight: 637.71 g/mol
• Exact Mass: 637.20
• IUPAC Name: 6-(3,10,12-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-21-yl)-3,10,12,15-tetrazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene
• SMILES: c1ccc2cc3c(cc2c1)c1nccnc1n1c2ccc(-c4ccc5cc6c(cc5c4)c4cccnc4n4c5ccccc5nc64)cc2nc31
• InChI: InChI=1S/C43H23N7/c1-2-7-25-20-34-32(19-24(25)6-1)39-43(46-17-16-44-39)50-38-14-13-28(23-36(38)48-42(34)50)26-11-12-27-21-33-31(22-29(27)18-26)30-8-5-15-45-40(30)49-37-10-4-3-9-35(37)47-41(33)49/h1-23H
• InChIKey: BGCOXMYSBMPUBI-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 73.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.71
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3,10,12-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-21-yl)-3,10,12,15-tetrazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene?

The IUPAC name of 6-(3,10,12-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-21-yl)-3,10,12,15-tetrazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene (CID 146436934) is 6-(3,10,12-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-21-yl)-3,10,12,15-tetrazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene.

What is the SMILES notation for 6-(3,10,12-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-21-yl)-3,10,12,15-tetrazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene?

The canonical SMILES for 6-(3,10,12-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-21-yl)-3,10,12,15-tetrazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene is c1ccc2cc3c(cc2c1)c1nccnc1n1c2ccc(-c4ccc5cc6c(cc5c4)c4cccnc4n4c5ccccc5nc64)cc2nc31.

What is the InChIKey of 6-(3,10,12-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-21-yl)-3,10,12,15-tetrazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene?

The InChIKey is BGCOXMYSBMPUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23N7/c1-2-7-25-20-34-32(19-24(25)6-1)39-43(46-17-16-44-39)50-38-14-13-28(23-36(38)48-42(34)50)26-11-12-27-21-33-31(22-29(27)18-26)30-8-5-15-45-40(30)49-37-10-4-3-9-35(37)47-41(33)49/h1-23H.

What are the key properties of 6-(3,10,12-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-21-yl)-3,10,12,15-tetrazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene?

6-(3,10,12-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-21-yl)-3,10,12,15-tetrazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene has a molecular weight of 637.71 g/mol, XLogP of 10.06, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,10,12-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-21-yl)-3,10,12,15-tetrazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene is sourced from PubChem (CID 146436934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).