9-cyclohexyl-3,21-dimethyl-5-(2-methyl-6-phenylphenyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-cyclohexyl-5-[2,6-di(propan-2-yl)phenyl]-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-9-yl)-trimethylsilane;trimethyl-(3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-9-yl)silane

C124H128N12Si2+4 — CID 161191230

IUPAC9-cyclohexyl-3,21-dimethyl-5-(2-methyl-6-phenylphenyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-cyclohexyl-5-[2,6-di(propan-2-yl)phenyl]-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-9-yl)-trimethylsilane;trimethyl-(3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-9-yl)silane
SMILESCc1cc(-c2c(C(C)C)cccc2C(C)C)nc2c3c(C4CCCCC4)cccc3n3c4ccccc4[n+](C)c3c12.Cc1cc(C)c2c(n1)c1c([Si](C)(C)C)cccc1n1c3ccccc3[n+](C)c21.Cc1cccc(-c2ccccc2)c1-c1cc(C)c2c(n1)c1c(C3CCCCC3)cccc1n1c3ccccc3[n+](C)c21.Cc1ccnc2c3c([Si](C)(C)C)cccc3n3c4ccccc4[n+](C)c3c12
InChIInChI=1S/C39H36N3.C38H42N3.C24H26N3Si.C23H24N3Si/c1-25-14-12-19-29(27-15-6-4-7-16-27)35(25)31-24-26(2)36-38(40-31)37-30(28-17-8-5-9-18-28)20-13-23-34(37)42-33-22-11-10-21-32(33)41(3)39(36)42;1-23(2)27-16-12-17-28(24(3)4)35(27)30-22-25(5)34-37(39-30)36-29(26-14-8-7-9-15-26)18-13-21-33(36)41-32-20-11-10-19-31(32)40(6)38(34)41;1-15-14-16(2)25-23-21(15)24-26(3)17-10-7-8-11-18(17)27(24)19-12-9-13-20(22(19)23)28(4,5)6;1-15-13-14-24-22-20(15)23-25(2)16-9-6-7-10-17(16)26(23)18-11-8-12-19(21(18)22)27(3,4)5/h4,6-7,10-16,19-24,28H,5,8-9,17-18H2,1-3H3;10-13,16-24,26H,7-9,14-15H2,1-6H3;7-14H,1-6H3;6-14H,1-5H3/q4*+1
InChIKeyQHNSETUGNJUTMJ-UHFFFAOYSA-N
MW1842.64 g/mol
LogP28.76
Rot. Bonds9

About 9-cyclohexyl-3,21-dimethyl-5-(2-methyl-6-phenylphenyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-cyclohexyl-5-[2,6-di(propan-2-yl)phenyl]-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-9-yl)-trimethylsilane;trimethyl-(3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-9-yl)silane

9-cyclohexyl-3,21-dimethyl-5-(2-methyl-6-phenylphenyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-cyclohexyl-5-[2,6-di(propan-2-yl)phenyl]-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-9-yl)-trimethylsilane;trimethyl-(3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-9-yl)silane (PubChem CID 161191230) has the molecular formula C124H128N12Si2+4 and a molecular weight of 1842.64 g/mol. Its IUPAC name is 9-cyclohexyl-3,21-dimethyl-5-(2-methyl-6-phenylphenyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-cyclohexyl-5-[2,6-di(propan-2-yl)phenyl]-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-9-yl)-trimethylsilane;trimethyl-(3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-9-yl)silane.

Molecular Properties

Compound Name9-cyclohexyl-3,21-dimethyl-5-(2-methyl-6-phenylphenyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-cyclohexyl-5-[2,6-di(propan-2-yl)phenyl]-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-9-yl)-trimethylsilane;trimethyl-(3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-9-yl)silane
PubChem CID161191230
Molecular FormulaC124H128N12Si2+4
Molecular Weight1842.64 g/mol
Exact Mass1840.99
IUPAC Name9-cyclohexyl-3,21-dimethyl-5-(2-methyl-6-phenylphenyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-cyclohexyl-5-[2,6-di(propan-2-yl)phenyl]-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-9-yl)-trimethylsilane;trimethyl-(3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-9-yl)silane
SMILESCc1cc(-c2c(C(C)C)cccc2C(C)C)nc2c3c(C4CCCCC4)cccc3n3c4ccccc4[n+](C)c3c12.Cc1cc(C)c2c(n1)c1c([Si](C)(C)C)cccc1n1c3ccccc3[n+](C)c21.Cc1cccc(-c2ccccc2)c1-c1cc(C)c2c(n1)c1c(C3CCCCC3)cccc1n1c3ccccc3[n+](C)c21.Cc1ccnc2c3c([Si](C)(C)C)cccc3n3c4ccccc4[n+](C)c3c12
InChIInChI=1S/C39H36N3.C38H42N3.C24H26N3Si.C23H24N3Si/c1-25-14-12-19-29(27-15-6-4-7-16-27)35(25)31-24-26(2)36-38(40-31)37-30(28-17-8-5-9-18-28)20-13-23-34(37)42-33-22-11-10-21-32(33)41(3)39(36)42;1-23(2)27-16-12-17-28(24(3)4)35(27)30-22-25(5)34-37(39-30)36-29(26-14-8-7-9-15-26)18-13-21-33(36)41-32-20-11-10-19-31(32)40(6)38(34)41;1-15-14-16(2)25-23-21(15)24-26(3)17-10-7-8-11-18(17)27(24)19-12-9-13-20(22(19)23)28(4,5)6;1-15-13-14-24-22-20(15)23-25(2)16-9-6-7-10-17(16)26(23)18-11-8-12-19(21(18)22)27(3,4)5/h4,6-7,10-16,19-24,28H,5,8-9,17-18H2,1-3H3;10-13,16-24,26H,7-9,14-15H2,1-6H3;7-14H,1-6H3;6-14H,1-5H3/q4*+1
InChIKeyQHNSETUGNJUTMJ-UHFFFAOYSA-N
XLogP28.76
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms138
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001842.64
LogP ≤ 528.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 9-cyclohexyl-3,21-dimethyl-5-(2-methyl-6-phenylphenyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-cyclohexyl-5-[2,6-di(propan-2-yl)phenyl]-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-9-yl)-trimethylsilane;trimethyl-(3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-9-yl)silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-3,21-dimethyl-5-(2-methyl-6-phenylphenyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-cyclohexyl-5-[2,6-di(propan-2-yl)phenyl]-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-9-yl)-trimethylsilane;trimethyl-(3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-9-yl)silane?
The IUPAC name of 9-cyclohexyl-3,21-dimethyl-5-(2-methyl-6-phenylphenyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-cyclohexyl-5-[2,6-di(propan-2-yl)phenyl]-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-9-yl)-trimethylsilane;trimethyl-(3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-9-yl)silane (CID 161191230) is 9-cyclohexyl-3,21-dimethyl-5-(2-methyl-6-phenylphenyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-cyclohexyl-5-[2,6-di(propan-2-yl)phenyl]-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-9-yl)-trimethylsilane;trimethyl-(3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-9-yl)silane.
What is the SMILES notation for 9-cyclohexyl-3,21-dimethyl-5-(2-methyl-6-phenylphenyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-cyclohexyl-5-[2,6-di(propan-2-yl)phenyl]-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-9-yl)-trimethylsilane;trimethyl-(3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-9-yl)silane?
The canonical SMILES for 9-cyclohexyl-3,21-dimethyl-5-(2-methyl-6-phenylphenyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-cyclohexyl-5-[2,6-di(propan-2-yl)phenyl]-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-9-yl)-trimethylsilane;trimethyl-(3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-9-yl)silane is Cc1cc(-c2c(C(C)C)cccc2C(C)C)nc2c3c(C4CCCCC4)cccc3n3c4ccccc4[n+](C)c3c12.Cc1cc(C)c2c(n1)c1c([Si](C)(C)C)cccc1n1c3ccccc3[n+](C)c21.Cc1cccc(-c2ccccc2)c1-c1cc(C)c2c(n1)c1c(C3CCCCC3)cccc1n1c3ccccc3[n+](C)c21.Cc1ccnc2c3c([Si](C)(C)C)cccc3n3c4ccccc4[n+](C)c3c12.
What is the InChIKey of 9-cyclohexyl-3,21-dimethyl-5-(2-methyl-6-phenylphenyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-cyclohexyl-5-[2,6-di(propan-2-yl)phenyl]-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-9-yl)-trimethylsilane;trimethyl-(3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-9-yl)silane?
The InChIKey is QHNSETUGNJUTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N3.C38H42N3.C24H26N3Si.C23H24N3Si/c1-25-14-12-19-29(27-15-6-4-7-16-27)35(25)31-24-26(2)36-38(40-31)37-30(28-17-8-5-9-18-28)20-13-23-34(37)42-33-22-11-10-21-32(33)41(3)39(36)42;1-23(2)27-16-12-17-28(24(3)4)35(27)30-22-25(5)34-37(39-30)36-29(26-14-8-7-9-15-26)18-13-21-33(36)41-32-20-11-10-19-31(32)40(6)38(34)41;1-15-14-16(2)25-23-21(15)24-26(3)17-10-7-8-11-18(17)27(24)19-12-9-13-20(22(19)23)28(4,5)6;1-15-13-14-24-22-20(15)23-25(2)16-9-6-7-10-17(16)26(23)18-11-8-12-19(21(18)22)27(3,4)5/h4,6-7,10-16,19-24,28H,5,8-9,17-18H2,1-3H3;10-13,16-24,26H,7-9,14-15H2,1-6H3;7-14H,1-6H3;6-14H,1-5H3/q4*+1.
What are the key properties of 9-cyclohexyl-3,21-dimethyl-5-(2-methyl-6-phenylphenyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-cyclohexyl-5-[2,6-di(propan-2-yl)phenyl]-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-9-yl)-trimethylsilane;trimethyl-(3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-9-yl)silane?
9-cyclohexyl-3,21-dimethyl-5-(2-methyl-6-phenylphenyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-cyclohexyl-5-[2,6-di(propan-2-yl)phenyl]-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-9-yl)-trimethylsilane;trimethyl-(3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-9-yl)silane has a molecular weight of 1842.64 g/mol, XLogP of 28.76, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-3,21-dimethyl-5-(2-methyl-6-phenylphenyl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-cyclohexyl-5-[2,6-di(propan-2-yl)phenyl]-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-9-yl)-trimethylsilane;trimethyl-(3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-9-yl)silane is sourced from PubChem (CID 161191230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).