12-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-16-thia-11-azoniahexacyclo[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

C38H29F3N4S+2 — CID 123970859

About 12-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-16-thia-11-azoniahexacyclo[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-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-16-thia-11-azoniahexacyclo[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 123970859) has the molecular formula C38H29F3N4S+2 and a molecular weight of 630.74 g/mol. Its IUPAC name is 12-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-16-thia-11-azoniahexacyclo[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-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-16-thia-11-azoniahexacyclo[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: 123970859
• Molecular Formula: C38H29F3N4S+2
• Molecular Weight: 630.74 g/mol
• Exact Mass: 630.21
• IUPAC Name: 12-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-16-thia-11-azoniahexacyclo[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: CCC1(CC)C=C(C2c3cc4sc5ccccc5c4cc3-c3ccc4ccccc4[n+]32)[n+]2ccccc2-c2cc(C(F)(F)F)nn21
• InChI: InChI=1S/C38H29F3N4S/c1-3-37(4-2)22-32(43-18-10-9-14-30(43)31-21-35(38(39,40)41)42-45(31)37)36-27-20-34-26(24-12-6-8-15-33(24)46-34)19-25(27)29-17-16-23-11-5-7-13-28(23)44(29)36/h5-22,36H,3-4H2,1-2H3/q+2
• InChIKey: ZNDRADXJNPYQDG-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 25.58 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-16-thia-11-azoniahexacyclo[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-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-16-thia-11-azoniahexacyclo[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 123970859) is 12-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-16-thia-11-azoniahexacyclo[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-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-16-thia-11-azoniahexacyclo[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-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-16-thia-11-azoniahexacyclo[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 CCC1(CC)C=C(C2c3cc4sc5ccccc5c4cc3-c3ccc4ccccc4[n+]32)[n+]2ccccc2-c2cc(C(F)(F)F)nn21.

What is the InChIKey of 12-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-16-thia-11-azoniahexacyclo[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 ZNDRADXJNPYQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29F3N4S/c1-3-37(4-2)22-32(43-18-10-9-14-30(43)31-21-35(38(39,40)41)42-45(31)37)36-27-20-34-26(24-12-6-8-15-33(24)46-34)19-25(27)29-17-16-23-11-5-7-13-28(23)44(29)36/h5-22,36H,3-4H2,1-2H3/q+2.

What are the key properties of 12-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-16-thia-11-azoniahexacyclo[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-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-16-thia-11-azoniahexacyclo[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 630.74 g/mol, XLogP of 9.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-16-thia-11-azoniahexacyclo[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 123970859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).