CID 160607927

C186H253BBr4N6O12S18Sn2 — CID 160607927

IUPAC—
SMILESC.CCCCC(CC)COc1c2cc([Sn](C)(C)C)sc2c(OCC(CC)CCCC)c2cc([Sn](C)(C)C)sc12.CCCCCCCCN1C(=O)c2c(-c3ccc(Br)s3)sc(-c3ccc(Br)s3)c2C1=O.S.S.[B]C.[H]/N=C1/C(c2ccc(-c3cc4c(OCC(CC)CCCC)c5sc(-c6ccc(-c7sc(-c8ccc(-c9cc%10c(OCC(CC)CCCC)c%11sc(C)cc%11c(OCC(CC)CCCC)c%10s9)s8)c8c7C(=O)N(CCCCCCCC)C8=O)s6)cc5c(OCC(CC)CCCC)c4s3)s2)=C(C)C(OCCCCCCCCCCCC)=C(c2ccc(C)s2)/C1=N/[H].[H]/N=C1/C(c2ccc(Br)s2)=C(C)C(OCCCCCCCCCCCC)=C(c2ccc(Br)s2)/C1=N/[H]
InChIInChI=1S/C103H133N3O7S9.C27H34Br2N2OS2.C26H36O2S2.C22H21Br2NO2S3.CH3B.CH4.6CH3.2H2S.2Sn/c1-14-24-30-32-34-35-36-37-39-41-55-109-91-66(13)85(89(104)90(105)86(91)79-47-46-64(11)114-79)78-51-48-75(116-78)82-58-73-94(112-62-69(22-9)44-28-18-5)99-74(95(98(73)119-82)113-63-70(23-10)45-29-19-6)59-84(121-99)77-50-53-81(118-77)101-88-87(102(107)106(103(88)108)54-40-38-33-31-25-15-2)100(122-101)80-52-49-76(117-80)83-57-72-93(111-61-68(21-8)43-27-17-4)96-71(56-65(12)115-96)92(97(72)120-83)110-60-67(20-7)42-26-16-3;1-3-4-5-6-7-8-9-10-11-12-17-32-27-18(2)23(19-13-15-21(28)33-19)25(30)26(31)24(27)20-14-16-22(29)34-20;1-5-9-11-19(7-3)17-27-23-21-13-15-30-26(21)24(22-14-16-29-25(22)23)28-18-20(8-4)12-10-6-2;1-2-3-4-5-6-7-12-25-21(26)17-18(22(25)27)20(14-9-11-16(24)29-14)30-19(17)13-8-10-15(23)28-13;1-2;;;;;;;;;;;/h46-53,56-59,67-70,104-105H,14-45,54-55,60-63H2,1-13H3;13-16,30-31H,3-12,17H2,1-2H3;13-14,19-20H,5-12,17-18H2,1-4H3;8-11H,2-7,12H2,1H3;1H3;1H4;6*1H3;2*1H2;;/b104-89-,105-90-;30-25-,31-26-;;;;;;;;;;;;;;
InChIKeyAMTWESCJJSGUBZ-YODGVKBMSA-N
MW3910.16 g/mol
LogP65.98
Rot. Bonds93

About CID 160607927

CID 160607927 (PubChem CID 160607927) has the molecular formula C186H253BBr4N6O12S18Sn2 and a molecular weight of 3910.16 g/mol.

Molecular Properties

Compound NameCID 160607927
PubChem CID160607927
Molecular FormulaC186H253BBr4N6O12S18Sn2
Molecular Weight3910.16 g/mol
Exact Mass3904.92
IUPAC Name—
SMILESC.CCCCC(CC)COc1c2cc([Sn](C)(C)C)sc2c(OCC(CC)CCCC)c2cc([Sn](C)(C)C)sc12.CCCCCCCCN1C(=O)c2c(-c3ccc(Br)s3)sc(-c3ccc(Br)s3)c2C1=O.S.S.[B]C.[H]/N=C1/C(c2ccc(-c3cc4c(OCC(CC)CCCC)c5sc(-c6ccc(-c7sc(-c8ccc(-c9cc%10c(OCC(CC)CCCC)c%11sc(C)cc%11c(OCC(CC)CCCC)c%10s9)s8)c8c7C(=O)N(CCCCCCCC)C8=O)s6)cc5c(OCC(CC)CCCC)c4s3)s2)=C(C)C(OCCCCCCCCCCCC)=C(c2ccc(C)s2)/C1=N/[H].[H]/N=C1/C(c2ccc(Br)s2)=C(C)C(OCCCCCCCCCCCC)=C(c2ccc(Br)s2)/C1=N/[H]
InChIInChI=1S/C103H133N3O7S9.C27H34Br2N2OS2.C26H36O2S2.C22H21Br2NO2S3.CH3B.CH4.6CH3.2H2S.2Sn/c1-14-24-30-32-34-35-36-37-39-41-55-109-91-66(13)85(89(104)90(105)86(91)79-47-46-64(11)114-79)78-51-48-75(116-78)82-58-73-94(112-62-69(22-9)44-28-18-5)99-74(95(98(73)119-82)113-63-70(23-10)45-29-19-6)59-84(121-99)77-50-53-81(118-77)101-88-87(102(107)106(103(88)108)54-40-38-33-31-25-15-2)100(122-101)80-52-49-76(117-80)83-57-72-93(111-61-68(21-8)43-27-17-4)96-71(56-65(12)115-96)92(97(72)120-83)110-60-67(20-7)42-26-16-3;1-3-4-5-6-7-8-9-10-11-12-17-32-27-18(2)23(19-13-15-21(28)33-19)25(30)26(31)24(27)20-14-16-22(29)34-20;1-5-9-11-19(7-3)17-27-23-21-13-15-30-26(21)24(22-14-16-29-25(22)23)28-18-20(8-4)12-10-6-2;1-2-3-4-5-6-7-12-25-21(26)17-18(22(25)27)20(14-9-11-16(24)29-14)30-19(17)13-8-10-15(23)28-13;1-2;;;;;;;;;;;/h46-53,56-59,67-70,104-105H,14-45,54-55,60-63H2,1-13H3;13-16,30-31H,3-12,17H2,1-2H3;13-14,19-20H,5-12,17-18H2,1-4H3;8-11H,2-7,12H2,1H3;1H3;1H4;6*1H3;2*1H2;;/b104-89-,105-90-;30-25-,31-26-;;;;;;;;;;;;;;
InChIKeyAMTWESCJJSGUBZ-YODGVKBMSA-N
XLogP65.98
TPSA244.00 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds93
Heavy Atoms229
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003910.16
LogP ≤ 565.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 161442565
CID 161442565
1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione;4-[5-[4,8-bis(1,1-difluorododecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;[4,8-bis(1,1-difluorododecyl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
CID 158675492
3-[10-[1-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-7,7-dioctyl-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
CID 90361954
3-[5-[6-[5-[3-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-(2-ethylhexyl)-1-(5-methylthiophen-2-yl)thieno[3,4-c]pyrrole-4,6-dione
CID 164730108
[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane
CID 58568477
3-[5-[3-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 121480318
1,3-bis(5-bromothiophen-2-yl)-5-(2-methylpropyl)thieno[3,4-c]pyrrole-4,6-dione;1,3-bis(5-bromothiophen-2-yl)-5-methylthieno[3,4-c]pyrrole-4,6-dione;[4,8-bis[5-(2-methylpropyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane;3-[5-[6-[5-[5-methyl-3-[5-[6-methyl-4,8-bis[5-(2-methylpropyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-4,8-bis[5-(2-methylpropyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-(2-methylpropyl)-1-(5-methylthiophen-2-yl)thieno[3,4-c]pyrrole-4,6-dione
CID 160899200
7-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-dodecoxy-6-methyl-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 121370073
1,4-bis(5-bromothiophen-2-yl)-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;1-methyl-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis[5-[4-(2-octyldodecoxy)phenyl]pentyl]pyrrolo[3,4-c]pyrrole-3,6-dione;trimethyl-[5-(5-methylthiophen-2-yl)thiophen-2-yl]stannane
CID 157466048
3-[14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 58401191
5-(2-hexyldecyl)-1-methyl-3-[5-[4-methyl-15-(5-methylthiophen-2-yl)-9-octoxy-14-oxo-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-13-yl]thiophen-2-yl]thieno[3,4-c]pyrrole-4,6-dione
CID 118473786
3-[6-(5-bromothiophen-2-yl)-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;3-[4,8-dimethyl-6-[5-[5-octyl-4,6-dioxo-3-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;palladium;trimethyl-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;tetrakis(triphenylphosphane)
CID 158827928

Frequently Asked Questions

What is the IUPAC name of CID 160607927?
The IUPAC name of CID 160607927 (CID 160607927) is not available.
What is the SMILES notation for CID 160607927?
The canonical SMILES for CID 160607927 is C.CCCCC(CC)COc1c2cc([Sn](C)(C)C)sc2c(OCC(CC)CCCC)c2cc([Sn](C)(C)C)sc12.CCCCCCCCN1C(=O)c2c(-c3ccc(Br)s3)sc(-c3ccc(Br)s3)c2C1=O.S.S.[B]C.[H]/N=C1/C(c2ccc(-c3cc4c(OCC(CC)CCCC)c5sc(-c6ccc(-c7sc(-c8ccc(-c9cc%10c(OCC(CC)CCCC)c%11sc(C)cc%11c(OCC(CC)CCCC)c%10s9)s8)c8c7C(=O)N(CCCCCCCC)C8=O)s6)cc5c(OCC(CC)CCCC)c4s3)s2)=C(C)C(OCCCCCCCCCCCC)=C(c2ccc(C)s2)/C1=N/[H].[H]/N=C1/C(c2ccc(Br)s2)=C(C)C(OCCCCCCCCCCCC)=C(c2ccc(Br)s2)/C1=N/[H].
What is the InChIKey of CID 160607927?
The InChIKey is AMTWESCJJSGUBZ-YODGVKBMSA-N. The full InChI is InChI=1S/C103H133N3O7S9.C27H34Br2N2OS2.C26H36O2S2.C22H21Br2NO2S3.CH3B.CH4.6CH3.2H2S.2Sn/c1-14-24-30-32-34-35-36-37-39-41-55-109-91-66(13)85(89(104)90(105)86(91)79-47-46-64(11)114-79)78-51-48-75(116-78)82-58-73-94(112-62-69(22-9)44-28-18-5)99-74(95(98(73)119-82)113-63-70(23-10)45-29-19-6)59-84(121-99)77-50-53-81(118-77)101-88-87(102(107)106(103(88)108)54-40-38-33-31-25-15-2)100(122-101)80-52-49-76(117-80)83-57-72-93(111-61-68(21-8)43-27-17-4)96-71(56-65(12)115-96)92(97(72)120-83)110-60-67(20-7)42-26-16-3;1-3-4-5-6-7-8-9-10-11-12-17-32-27-18(2)23(19-13-15-21(28)33-19)25(30)26(31)24(27)20-14-16-22(29)34-20;1-5-9-11-19(7-3)17-27-23-21-13-15-30-26(21)24(22-14-16-29-25(22)23)28-18-20(8-4)12-10-6-2;1-2-3-4-5-6-7-12-25-21(26)17-18(22(25)27)20(14-9-11-16(24)29-14)30-19(17)13-8-10-15(23)28-13;1-2;;;;;;;;;;;/h46-53,56-59,67-70,104-105H,14-45,54-55,60-63H2,1-13H3;13-16,30-31H,3-12,17H2,1-2H3;13-14,19-20H,5-12,17-18H2,1-4H3;8-11H,2-7,12H2,1H3;1H3;1H4;6*1H3;2*1H2;;/b104-89-,105-90-;30-25-,31-26-;;;;;;;;;;;;;;.
What are the key properties of CID 160607927?
CID 160607927 has a molecular weight of 3910.16 g/mol, XLogP of 65.98, 93 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160607927 is sourced from PubChem (CID 160607927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).