bis(9-butyl-12,12-dimethyl-17-(4,4,4-trifluorobutyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene);9,17-dibenzyl-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9,17-dipropyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9-propyl-17-(3,3,3-trifluoropropyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12,18-trimethyl-9,17-dioctyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene

C185H201F9N12+12 — CID 158948164

About bis(9-butyl-12,12-dimethyl-17-(4,4,4-trifluorobutyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene);9,17-dibenzyl-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9,17-dipropyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9-propyl-17-(3,3,3-trifluoropropyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12,18-trimethyl-9,17-dioctyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene

bis(9-butyl-12,12-dimethyl-17-(4,4,4-trifluorobutyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene);9,17-dibenzyl-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9,17-dipropyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9-propyl-17-(3,3,3-trifluoropropyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12,18-trimethyl-9,17-dioctyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene (PubChem CID 158948164) has the molecular formula C185H201F9N12+12 and a molecular weight of 2763.71 g/mol. Its IUPAC name is bis(9-butyl-12,12-dimethyl-17-(4,4,4-trifluorobutyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene);9,17-dibenzyl-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9,17-dipropyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9-propyl-17-(3,3,3-trifluoropropyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12,18-trimethyl-9,17-dioctyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene.

Molecular Properties

• Compound Name: bis(9-butyl-12,12-dimethyl-17-(4,4,4-trifluorobutyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene);9,17-dibenzyl-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9,17-dipropyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9-propyl-17-(3,3,3-trifluoropropyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12,18-trimethyl-9,17-dioctyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene
• PubChem CID: 158948164
• Molecular Formula: C185H201F9N12+12
• Molecular Weight: 2763.71 g/mol
• Exact Mass: 2761.59
• IUPAC Name: bis(9-butyl-12,12-dimethyl-17-(4,4,4-trifluorobutyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene);9,17-dibenzyl-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9,17-dipropyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9-propyl-17-(3,3,3-trifluoropropyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12,18-trimethyl-9,17-dioctyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene
• SMILES: CC1(C)c2c[n+](Cc3ccccc3)c3ccccc3c2-c2ccc3c[n+](Cc4ccccc4)ccc3c21.CCCCCCCC[n+]1ccc2c3c(ccc2c1C)-c1c(c[n+](CCCCCCCC)c2ccccc12)C3(C)C.CCCC[n+]1cc2c(c3ccccc31)-c1ccc3c[n+](CCCC(F)(F)F)ccc3c1C2(C)C.CCCC[n+]1cc2c(c3ccccc31)-c1ccc3c[n+](CCCC(F)(F)F)ccc3c1C2(C)C.CCC[n+]1cc2c(c3ccccc31)-c1ccc3c[n+](CCC(F)(F)F)ccc3c1C2(C)C.CCC[n+]1ccc2c3c(ccc2c1)-c1c(c[n+](CCC)c2ccccc12)C3(C)C
• InChI: InChI=1S/C38H52N2.C35H30N2.2C29H31F3N2.C27H27F3N2.C27H30N2/c1-6-8-10-12-14-18-25-39-27-24-31-30(29(39)3)22-23-33-36-32-20-16-17-21-35(32)40(26-19-15-13-11-9-7-2)28-34(36)38(4,5)37(31)33;1-35(2)31-24-37(22-26-13-7-4-8-14-26)32-16-10-9-15-29(32)33(31)30-18-17-27-23-36(20-19-28(27)34(30)35)21-25-11-5-3-6-12-25;2*1-4-5-16-34-19-24-26(22-9-6-7-10-25(22)34)23-12-11-20-18-33(15-8-14-29(30,31)32)17-13-21(20)27(23)28(24,2)3;1-4-13-32-17-22-24(20-7-5-6-8-23(20)32)21-10-9-18-16-31(15-12-27(28,29)30)14-11-19(18)25(21)26(22,2)3;1-5-14-28-16-13-20-19(17-28)11-12-22-25-21-9-7-8-10-24(21)29(15-6-2)18-23(25)27(3,4)26(20)22/h16-17,20-24,27-28H,6-15,18-19,25-26H2,1-5H3;3-20,23-24H,21-22H2,1-2H3;2*6-7,9-13,17-19H,4-5,8,14-16H2,1-3H3;5-11,14,16-17H,4,12-13,15H2,1-3H3;7-13,16-18H,5-6,14-15H2,1-4H3/q6*+2
• InChIKey: JLBXLDXXQXFHFA-UHFFFAOYSA-N
• XLogP: 42.84
• TPSA: 46.56 Ų
• Rotatable Bonds: 38
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2763.71
LogP ≤ 5	42.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(9-butyl-12,12-dimethyl-17-(4,4,4-trifluorobutyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene);9,17-dibenzyl-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9,17-dipropyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9-propyl-17-(3,3,3-trifluoropropyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12,18-trimethyl-9,17-dioctyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene?

The IUPAC name of bis(9-butyl-12,12-dimethyl-17-(4,4,4-trifluorobutyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene);9,17-dibenzyl-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9,17-dipropyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9-propyl-17-(3,3,3-trifluoropropyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12,18-trimethyl-9,17-dioctyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene (CID 158948164) is bis(9-butyl-12,12-dimethyl-17-(4,4,4-trifluorobutyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene);9,17-dibenzyl-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9,17-dipropyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9-propyl-17-(3,3,3-trifluoropropyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12,18-trimethyl-9,17-dioctyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene.

What is the SMILES notation for bis(9-butyl-12,12-dimethyl-17-(4,4,4-trifluorobutyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene);9,17-dibenzyl-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9,17-dipropyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9-propyl-17-(3,3,3-trifluoropropyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12,18-trimethyl-9,17-dioctyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene?

The canonical SMILES for bis(9-butyl-12,12-dimethyl-17-(4,4,4-trifluorobutyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene);9,17-dibenzyl-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9,17-dipropyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9-propyl-17-(3,3,3-trifluoropropyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12,18-trimethyl-9,17-dioctyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene is CC1(C)c2c[n+](Cc3ccccc3)c3ccccc3c2-c2ccc3c[n+](Cc4ccccc4)ccc3c21.CCCCCCCC[n+]1ccc2c3c(ccc2c1C)-c1c(c[n+](CCCCCCCC)c2ccccc12)C3(C)C.CCCC[n+]1cc2c(c3ccccc31)-c1ccc3c[n+](CCCC(F)(F)F)ccc3c1C2(C)C.CCCC[n+]1cc2c(c3ccccc31)-c1ccc3c[n+](CCCC(F)(F)F)ccc3c1C2(C)C.CCC[n+]1cc2c(c3ccccc31)-c1ccc3c[n+](CCC(F)(F)F)ccc3c1C2(C)C.CCC[n+]1ccc2c3c(ccc2c1)-c1c(c[n+](CCC)c2ccccc12)C3(C)C.

What is the InChIKey of bis(9-butyl-12,12-dimethyl-17-(4,4,4-trifluorobutyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene);9,17-dibenzyl-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9,17-dipropyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9-propyl-17-(3,3,3-trifluoropropyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12,18-trimethyl-9,17-dioctyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene?

The InChIKey is JLBXLDXXQXFHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N2.C35H30N2.2C29H31F3N2.C27H27F3N2.C27H30N2/c1-6-8-10-12-14-18-25-39-27-24-31-30(29(39)3)22-23-33-36-32-20-16-17-21-35(32)40(26-19-15-13-11-9-7-2)28-34(36)38(4,5)37(31)33;1-35(2)31-24-37(22-26-13-7-4-8-14-26)32-16-10-9-15-29(32)33(31)30-18-17-27-23-36(20-19-28(27)34(30)35)21-25-11-5-3-6-12-25;2*1-4-5-16-34-19-24-26(22-9-6-7-10-25(22)34)23-12-11-20-18-33(15-8-14-29(30,31)32)17-13-21(20)27(23)28(24,2)3;1-4-13-32-17-22-24(20-7-5-6-8-23(20)32)21-10-9-18-16-31(15-12-27(28,29)30)14-11-19(18)25(21)26(22,2)3;1-5-14-28-16-13-20-19(17-28)11-12-22-25-21-9-7-8-10-24(21)29(15-6-2)18-23(25)27(3,4)26(20)22/h16-17,20-24,27-28H,6-15,18-19,25-26H2,1-5H3;3-20,23-24H,21-22H2,1-2H3;2*6-7,9-13,17-19H,4-5,8,14-16H2,1-3H3;5-11,14,16-17H,4,12-13,15H2,1-3H3;7-13,16-18H,5-6,14-15H2,1-4H3/q6*+2.

What are the key properties of bis(9-butyl-12,12-dimethyl-17-(4,4,4-trifluorobutyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene);9,17-dibenzyl-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9,17-dipropyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9-propyl-17-(3,3,3-trifluoropropyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12,18-trimethyl-9,17-dioctyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene?

bis(9-butyl-12,12-dimethyl-17-(4,4,4-trifluorobutyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene);9,17-dibenzyl-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9,17-dipropyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9-propyl-17-(3,3,3-trifluoropropyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12,18-trimethyl-9,17-dioctyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene has a molecular weight of 2763.71 g/mol, XLogP of 42.84, 38 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(9-butyl-12,12-dimethyl-17-(4,4,4-trifluorobutyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene);9,17-dibenzyl-12,12-dimethyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9,17-dipropyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12-dimethyl-9-propyl-17-(3,3,3-trifluoropropyl)-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;12,12,18-trimethyl-9,17-dioctyl-9,17-diazoniapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene is sourced from PubChem (CID 158948164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).