12,17-bis(4-phenylphenyl)-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;12,17-diphenyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;trimethyl-(12-trimethylsilyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2,5,7,9,11,13,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaen-17-yl)silane

C147H94N12O3Si2+6 — CID 159253382

About 12,17-bis(4-phenylphenyl)-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;12,17-diphenyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;trimethyl-(12-trimethylsilyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2,5,7,9,11,13,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaen-17-yl)silane

12,17-bis(4-phenylphenyl)-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;12,17-diphenyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;trimethyl-(12-trimethylsilyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2,5,7,9,11,13,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaen-17-yl)silane (PubChem CID 159253382) has the molecular formula C147H94N12O3Si2+6 and a molecular weight of 2132.62 g/mol. Its IUPAC name is 12,17-bis(4-phenylphenyl)-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;12,17-diphenyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;trimethyl-(12-trimethylsilyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2,5,7,9,11,13,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaen-17-yl)silane.

Molecular Properties

• Compound Name: 12,17-bis(4-phenylphenyl)-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;12,17-diphenyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;trimethyl-(12-trimethylsilyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2,5,7,9,11,13,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaen-17-yl)silane
• PubChem CID: 159253382
• Molecular Formula: C147H94N12O3Si2+6
• Molecular Weight: 2132.62 g/mol
• Exact Mass: 2130.71
• IUPAC Name: 12,17-bis(4-phenylphenyl)-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;12,17-diphenyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;trimethyl-(12-trimethylsilyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2,5,7,9,11,13,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaen-17-yl)silane
• SMILES: C[Si](C)(C)c1cc2[n+]3c(c1)-c1cc([Si](C)(C)C)c4c5ccccc5n5c4[n+]1C31c3c(cccc3-5)-n3c4ccccc4c4ccc(c1c43)O2.c1ccc(-c2cc3[n+]4c(c2)-c2cc(-c5ccccc5)c5c6ccccc6n6c5[n+]2C42c4c(cccc4-6)-n4c5ccccc5c5ccc(c2c54)O3)cc1.c1ccc(-c2ccc(-c3cc4[n+]5c(c3)-c3cc(-c6ccc(-c7ccccc7)cc6)c6c7ccccc7n7c6[n+]3C53c5c(cccc5-7)-n5c6ccccc6c6ccc(c3c65)O4)cc2)cc1
• InChI: InChI=1S/C59H34N4O.C47H26N4O.C41H34N4OSi2/c1-3-12-35(13-4-1)37-22-24-39(25-23-37)41-32-50-51-34-45(40-28-26-38(27-29-40)36-14-5-2-6-15-36)54-44-17-8-10-19-47(44)61-49-21-11-20-48-55(49)59(63(51)58(54)61)56-52(64-53(33-41)62(50)59)31-30-43-42-16-7-9-18-46(42)60(48)57(43)56;1-3-12-27(13-4-1)29-24-38-39-26-33(28-14-5-2-6-15-28)42-32-17-8-10-19-35(32)49-37-21-11-20-36-43(37)47(51(39)46(42)49)44-40(52-41(25-29)50(38)47)23-22-31-30-16-7-9-18-34(30)48(36)45(31)44;1-47(2,3)23-20-31-32-22-34(48(4,5)6)36-26-13-8-10-15-28(26)43-30-17-11-16-29-37(30)41(45(32)40(36)43)38-33(46-35(21-23)44(31)41)19-18-25-24-12-7-9-14-27(24)42(29)39(25)38/h1-34H;1-26H;7-22H,1-6H3/q3*+2
• InChIKey: FDIYMWLOZITUHA-UHFFFAOYSA-N
• XLogP: 30.49
• TPSA: 80.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2132.62
LogP ≤ 5	30.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,17-bis(4-phenylphenyl)-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;12,17-diphenyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;trimethyl-(12-trimethylsilyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2,5,7,9,11,13,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaen-17-yl)silane?

The IUPAC name of 12,17-bis(4-phenylphenyl)-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;12,17-diphenyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;trimethyl-(12-trimethylsilyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2,5,7,9,11,13,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaen-17-yl)silane (CID 159253382) is 12,17-bis(4-phenylphenyl)-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;12,17-diphenyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;trimethyl-(12-trimethylsilyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2,5,7,9,11,13,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaen-17-yl)silane.

What is the SMILES notation for 12,17-bis(4-phenylphenyl)-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;12,17-diphenyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;trimethyl-(12-trimethylsilyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2,5,7,9,11,13,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaen-17-yl)silane?

The canonical SMILES for 12,17-bis(4-phenylphenyl)-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;12,17-diphenyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;trimethyl-(12-trimethylsilyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2,5,7,9,11,13,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaen-17-yl)silane is C[Si](C)(C)c1cc2[n+]3c(c1)-c1cc([Si](C)(C)C)c4c5ccccc5n5c4[n+]1C31c3c(cccc3-5)-n3c4ccccc4c4ccc(c1c43)O2.c1ccc(-c2cc3[n+]4c(c2)-c2cc(-c5ccccc5)c5c6ccccc6n6c5[n+]2C42c4c(cccc4-6)-n4c5ccccc5c5ccc(c2c54)O3)cc1.c1ccc(-c2ccc(-c3cc4[n+]5c(c3)-c3cc(-c6ccc(-c7ccccc7)cc6)c6c7ccccc7n7c6[n+]3C53c5c(cccc5-7)-n5c6ccccc6c6ccc(c3c65)O4)cc2)cc1.

What is the InChIKey of 12,17-bis(4-phenylphenyl)-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;12,17-diphenyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;trimethyl-(12-trimethylsilyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2,5,7,9,11,13,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaen-17-yl)silane?

The InChIKey is FDIYMWLOZITUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34N4O.C47H26N4O.C41H34N4OSi2/c1-3-12-35(13-4-1)37-22-24-39(25-23-37)41-32-50-51-34-45(40-28-26-38(27-29-40)36-14-5-2-6-15-36)54-44-17-8-10-19-47(44)61-49-21-11-20-48-55(49)59(63(51)58(54)61)56-52(64-53(33-41)62(50)59)31-30-43-42-16-7-9-18-46(42)60(48)57(43)56;1-3-12-27(13-4-1)29-24-38-39-26-33(28-14-5-2-6-15-28)42-32-17-8-10-19-35(32)49-37-21-11-20-36-43(37)47(51(39)46(42)49)44-40(52-41(25-29)50(38)47)23-22-31-30-16-7-9-18-34(30)48(36)45(31)44;1-47(2,3)23-20-31-32-22-34(48(4,5)6)36-26-13-8-10-15-28(26)43-30-17-11-16-29-37(30)41(45(32)40(36)43)38-33(46-35(21-23)44(31)41)19-18-25-24-12-7-9-14-27(24)42(29)39(25)38/h1-34H;1-26H;7-22H,1-6H3/q3*+2.

What are the key properties of 12,17-bis(4-phenylphenyl)-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;12,17-diphenyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;trimethyl-(12-trimethylsilyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2,5,7,9,11,13,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaen-17-yl)silane?

12,17-bis(4-phenylphenyl)-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;12,17-diphenyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;trimethyl-(12-trimethylsilyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2,5,7,9,11,13,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaen-17-yl)silane has a molecular weight of 2132.62 g/mol, XLogP of 30.49, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12,17-bis(4-phenylphenyl)-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;12,17-diphenyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;trimethyl-(12-trimethylsilyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2,5,7,9,11,13,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaen-17-yl)silane is sourced from PubChem (CID 159253382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).