CID 161036532

C184H248Br4Cl4N8S18Si3Sn2+ — CID 161036532

IUPAC—
SMILESCCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc([Sn](C)C)sc2-c2sc([Sn](C)(C)C)cc21.CCCCCCCCCCCCc1cc(-c2cc(Cl)c(-c3cc(CCCCCCCCCCCC)c(-c4cc5c(s4)-c4sc(-c6ccc(-c7cc(Cl)c(-c8ccc(-c9cc%10c(s9)-c9sc(C)cc9[Si]%10(CC(CC)CCCC)CC(CC)CCCC)s8)c8nsnc78)s6)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)s3)c3nsnc23)sc1C.CCCCCCCCCCCCc1cc(-c2cc(Cl)c(-c3cc(CCCCCCCCCCCC)c(Br)s3)c3nsnc23)sc1Br.Clc1cc(-c2ccc(Br)s2)c2nsnc2c1-c1ccc(Br)s1.[CH3+]
InChIInChI=1S/C102H136Cl2N4S10Si2.C38H53Br2ClN2S3.C24H36S2Si.C14H5Br2ClN2S3.6CH3.2Sn/c1-13-23-29-31-33-35-37-39-41-43-49-73-56-83(110-68(73)12)76-59-78(104)93(97-95(76)106-118-108-97)86-57-74(50-44-42-40-38-36-34-32-30-24-14-2)98(115-86)87-62-91-102(116-87)101-90(120(91,65-71(21-9)47-27-17-5)66-72(22-10)48-28-18-6)60-84(114-101)80-52-51-79(111-80)75-58-77(103)92(96-94(75)105-117-107-96)82-54-53-81(112-82)85-61-89-100(113-85)99-88(55-67(11)109-99)119(89,63-69(19-7)45-25-15-3)64-70(20-8)46-26-16-4;1-3-5-7-9-11-13-15-17-19-21-23-28-25-32(44-37(28)39)30-27-31(41)34(36-35(30)42-46-43-36)33-26-29(38(40)45-33)24-22-20-18-16-14-12-10-8-6-4-2;1-5-9-11-19(7-3)17-27(18-20(8-4)12-10-6-2)21-13-15-25-23(21)24-22(27)14-16-26-24;15-10-3-1-8(20-10)6-5-7(17)12(9-2-4-11(16)21-9)14-13(6)18-22-19-14;;;;;;;;/h51-62,69-72H,13-50,63-66H2,1-12H3;25-27H,3-24H2,1-2H3;13-14,19-20H,5-12,17-18H2,1-4H3;1-5H;6*1H3;;/q;;;;;;;;;+1;;
InChIKeyUEOXARNRSNTKQL-UHFFFAOYSA-N
MW3932.38 g/mol
LogP68.98
Rot. Bonds93

About CID 161036532

CID 161036532 (PubChem CID 161036532) has the molecular formula C184H248Br4Cl4N8S18Si3Sn2+ and a molecular weight of 3932.38 g/mol.

Molecular Properties

Compound NameCID 161036532
PubChem CID161036532
Molecular FormulaC184H248Br4Cl4N8S18Si3Sn2+
Molecular Weight3932.38 g/mol
Exact Mass3924.75
IUPAC Name—
SMILESCCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc([Sn](C)C)sc2-c2sc([Sn](C)(C)C)cc21.CCCCCCCCCCCCc1cc(-c2cc(Cl)c(-c3cc(CCCCCCCCCCCC)c(-c4cc5c(s4)-c4sc(-c6ccc(-c7cc(Cl)c(-c8ccc(-c9cc%10c(s9)-c9sc(C)cc9[Si]%10(CC(CC)CCCC)CC(CC)CCCC)s8)c8nsnc78)s6)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)s3)c3nsnc23)sc1C.CCCCCCCCCCCCc1cc(-c2cc(Cl)c(-c3cc(CCCCCCCCCCCC)c(Br)s3)c3nsnc23)sc1Br.Clc1cc(-c2ccc(Br)s2)c2nsnc2c1-c1ccc(Br)s1.[CH3+]
InChIInChI=1S/C102H136Cl2N4S10Si2.C38H53Br2ClN2S3.C24H36S2Si.C14H5Br2ClN2S3.6CH3.2Sn/c1-13-23-29-31-33-35-37-39-41-43-49-73-56-83(110-68(73)12)76-59-78(104)93(97-95(76)106-118-108-97)86-57-74(50-44-42-40-38-36-34-32-30-24-14-2)98(115-86)87-62-91-102(116-87)101-90(120(91,65-71(21-9)47-27-17-5)66-72(22-10)48-28-18-6)60-84(114-101)80-52-51-79(111-80)75-58-77(103)92(96-94(75)105-117-107-96)82-54-53-81(112-82)85-61-89-100(113-85)99-88(55-67(11)109-99)119(89,63-69(19-7)45-25-15-3)64-70(20-8)46-26-16-4;1-3-5-7-9-11-13-15-17-19-21-23-28-25-32(44-37(28)39)30-27-31(41)34(36-35(30)42-46-43-36)33-26-29(38(40)45-33)24-22-20-18-16-14-12-10-8-6-4-2;1-5-9-11-19(7-3)17-27(18-20(8-4)12-10-6-2)21-13-15-25-23(21)24-22(27)14-16-26-24;15-10-3-1-8(20-10)6-5-7(17)12(9-2-4-11(16)21-9)14-13(6)18-22-19-14;;;;;;;;/h51-62,69-72H,13-50,63-66H2,1-12H3;25-27H,3-24H2,1-2H3;13-14,19-20H,5-12,17-18H2,1-4H3;1-5H;6*1H3;;/q;;;;;;;;;+1;;
InChIKeyUEOXARNRSNTKQL-UHFFFAOYSA-N
XLogP68.98
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds93
Heavy Atoms223
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003932.38
LogP ≤ 568.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[7,7-bis(2-ethylhexyl)-10-[7-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[4-hexyl-5-[4-hexyl-5-(trifluoromethyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 159234257
4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4-bromo-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane)
CID 159144236
4-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);bromo-[[bromo(tritio)phosphanyl]-deuterio-tritio-λ4-sulfanyl]-tritiophosphane;4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene
CID 159885053
4-[7,7-bis(2-ethyloctyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;4-[10-[5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-7,7-bis(2-ethyloctyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 157238973
4,7-bis[10-bromo-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole
CID 123305317
4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-7-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-7-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 159835333
7-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene
CID 159409433
4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 164934074
4-[5-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-7-[5-[2-[3-dodecyl-5-[7-(4-dodecyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4,8-bis(2-hexyldecoxy)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 170253329
4-[5-[6-[5-[7-[5-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-3-dodecylthiophen-2-yl]-4,8-bis(2-hexyldecoxy)thieno[2,3-f][1]benzothiol-2-yl]-4-dodecylthiophen-2-yl]-7-(4-dodecyl-5-methylthiophen-2-yl)-5,6-difluoro-2,1,3-benzothiadiazole
CID 170253529
7-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-[5-[5-[5-[5-[7-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole
CID 142741174
3-[7,7-bis(2-ethylhexyl)-10-[1-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;methane;trimethyl-(10-methyl-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;hydrofluoride
CID 160991806

Frequently Asked Questions

What is the IUPAC name of CID 161036532?
The IUPAC name of CID 161036532 (CID 161036532) is not available.
What is the SMILES notation for CID 161036532?
The canonical SMILES for CID 161036532 is CCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc([Sn](C)C)sc2-c2sc([Sn](C)(C)C)cc21.CCCCCCCCCCCCc1cc(-c2cc(Cl)c(-c3cc(CCCCCCCCCCCC)c(-c4cc5c(s4)-c4sc(-c6ccc(-c7cc(Cl)c(-c8ccc(-c9cc%10c(s9)-c9sc(C)cc9[Si]%10(CC(CC)CCCC)CC(CC)CCCC)s8)c8nsnc78)s6)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)s3)c3nsnc23)sc1C.CCCCCCCCCCCCc1cc(-c2cc(Cl)c(-c3cc(CCCCCCCCCCCC)c(Br)s3)c3nsnc23)sc1Br.Clc1cc(-c2ccc(Br)s2)c2nsnc2c1-c1ccc(Br)s1.[CH3+].
What is the InChIKey of CID 161036532?
The InChIKey is UEOXARNRSNTKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H136Cl2N4S10Si2.C38H53Br2ClN2S3.C24H36S2Si.C14H5Br2ClN2S3.6CH3.2Sn/c1-13-23-29-31-33-35-37-39-41-43-49-73-56-83(110-68(73)12)76-59-78(104)93(97-95(76)106-118-108-97)86-57-74(50-44-42-40-38-36-34-32-30-24-14-2)98(115-86)87-62-91-102(116-87)101-90(120(91,65-71(21-9)47-27-17-5)66-72(22-10)48-28-18-6)60-84(114-101)80-52-51-79(111-80)75-58-77(103)92(96-94(75)105-117-107-96)82-54-53-81(112-82)85-61-89-100(113-85)99-88(55-67(11)109-99)119(89,63-69(19-7)45-25-15-3)64-70(20-8)46-26-16-4;1-3-5-7-9-11-13-15-17-19-21-23-28-25-32(44-37(28)39)30-27-31(41)34(36-35(30)42-46-43-36)33-26-29(38(40)45-33)24-22-20-18-16-14-12-10-8-6-4-2;1-5-9-11-19(7-3)17-27(18-20(8-4)12-10-6-2)21-13-15-25-23(21)24-22(27)14-16-26-24;15-10-3-1-8(20-10)6-5-7(17)12(9-2-4-11(16)21-9)14-13(6)18-22-19-14;;;;;;;;/h51-62,69-72H,13-50,63-66H2,1-12H3;25-27H,3-24H2,1-2H3;13-14,19-20H,5-12,17-18H2,1-4H3;1-5H;6*1H3;;/q;;;;;;;;;+1;;.
What are the key properties of CID 161036532?
CID 161036532 has a molecular weight of 3932.38 g/mol, XLogP of 68.98, 93 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161036532 is sourced from PubChem (CID 161036532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).