12,12-dimethyl-16-(16-methyl-19-phenyl-14,18,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),18-nonaen-17-yl)-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

C50H36N4 — CID 163388427

About 12,12-dimethyl-16-(16-methyl-19-phenyl-14,18,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),18-nonaen-17-yl)-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

12,12-dimethyl-16-(16-methyl-19-phenyl-14,18,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),18-nonaen-17-yl)-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (PubChem CID 163388427) has the molecular formula C50H36N4 and a molecular weight of 692.87 g/mol. Its IUPAC name is 12,12-dimethyl-16-(16-methyl-19-phenyl-14,18,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),18-nonaen-17-yl)-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 12,12-dimethyl-16-(16-methyl-19-phenyl-14,18,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),18-nonaen-17-yl)-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• PubChem CID: 163388427
• Molecular Formula: C50H36N4
• Molecular Weight: 692.87 g/mol
• Exact Mass: 692.29
• IUPAC Name: 12,12-dimethyl-16-(16-methyl-19-phenyl-14,18,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),18-nonaen-17-yl)-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• SMILES: CC1c2c(nc3c4ccccc4c4ccccc4n23)C(c2ccccc2)=NC1n1c2ccccc2c2cc3c(cc21)C(C)(C)c1c-3ccc2ccccc12
• InChI: InChI=1S/C50H36N4/c1-29-47-46(52-49-37-22-10-9-19-33(37)34-20-11-14-24-42(34)54(47)49)45(31-16-5-4-6-17-31)51-48(29)53-41-23-13-12-21-35(41)39-27-38-36-26-25-30-15-7-8-18-32(30)44(36)50(2,3)40(38)28-43(39)53/h4-29,48H,1-3H3
• InChIKey: CXYMNOWIVGVXTP-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 34.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.87
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-16-(16-methyl-19-phenyl-14,18,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),18-nonaen-17-yl)-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The IUPAC name of 12,12-dimethyl-16-(16-methyl-19-phenyl-14,18,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),18-nonaen-17-yl)-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (CID 163388427) is 12,12-dimethyl-16-(16-methyl-19-phenyl-14,18,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),18-nonaen-17-yl)-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

What is the SMILES notation for 12,12-dimethyl-16-(16-methyl-19-phenyl-14,18,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),18-nonaen-17-yl)-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The canonical SMILES for 12,12-dimethyl-16-(16-methyl-19-phenyl-14,18,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),18-nonaen-17-yl)-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is CC1c2c(nc3c4ccccc4c4ccccc4n23)C(c2ccccc2)=NC1n1c2ccccc2c2cc3c(cc21)C(C)(C)c1c-3ccc2ccccc12.

What is the InChIKey of 12,12-dimethyl-16-(16-methyl-19-phenyl-14,18,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),18-nonaen-17-yl)-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The InChIKey is CXYMNOWIVGVXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N4/c1-29-47-46(52-49-37-22-10-9-19-33(37)34-20-11-14-24-42(34)54(47)49)45(31-16-5-4-6-17-31)51-48(29)53-41-23-13-12-21-35(41)39-27-38-36-26-25-30-15-7-8-18-32(30)44(36)50(2,3)40(38)28-43(39)53/h4-29,48H,1-3H3.

What are the key properties of 12,12-dimethyl-16-(16-methyl-19-phenyl-14,18,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),18-nonaen-17-yl)-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

12,12-dimethyl-16-(16-methyl-19-phenyl-14,18,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),18-nonaen-17-yl)-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene has a molecular weight of 692.87 g/mol, XLogP of 12.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12-dimethyl-16-(16-methyl-19-phenyl-14,18,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),18-nonaen-17-yl)-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is sourced from PubChem (CID 163388427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).