CID 161442565

C145H204BBr2N3O6S13Sn4 — CID 161442565

IUPAC—
SMILESCCCCC(CC)Cc1ccc(-c2c3cc([Sn](C)(C)C)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc([Sn](C)(C)C)sc23)s1.CCCCCCCCCCCCN1C(=O)c2c(Br)sc(Br)c2C1=O.CCCCCCCCCCCCN1C(=O)c2c(C)sc(-c3ccc(-c4sc(-c5cc6c(-c7ccc(CC(CC)CCCC)s7)c7sc(C)cc7c(-c7ccc(CC(CC)CCCC)s7)c6s5)c5c4C(=O)N(CCCCCCCCCCCC)C5=O)s3)c2C1=O.C[Sn](C)(C)c1ccc([Sn](C)(C)C)s1.[B]C
InChIInChI=1S/C76H98N2O4S7.C34H40S4.C18H25Br2NO2S.C4H2S.CH3B.12CH3.4Sn/c1-9-15-19-21-23-25-27-29-31-33-43-77-73(79)62-50(8)84-70(65(62)74(77)80)59-41-42-60(87-59)71-66-67(76(82)78(75(66)81)44-34-32-30-28-26-24-22-20-16-10-2)72(89-71)61-48-56-64(58-40-38-54(86-58)47-52(14-6)36-18-12-4)68-55(45-49(7)83-68)63(69(56)88-61)57-39-37-53(85-57)46-51(13-5)35-17-11-3;1-5-9-11-23(7-3)21-25-13-15-29(37-25)31-27-17-19-36-34(27)32(28-18-20-35-33(28)31)30-16-14-26(38-30)22-24(8-4)12-10-6-2;1-2-3-4-5-6-7-8-9-10-11-12-21-17(22)13-14(18(21)23)16(20)24-15(13)19;1-2-4-5-3-1;1-2;;;;;;;;;;;;;;;;/h37-42,45,48,51-52H,9-36,43-44,46-47H2,1-8H3;13-18,23-24H,5-12,21-22H2,1-4H3;2-12H2,1H3;1-2H;1H3;12*1H3;;;;
InChIKeyBCRNWKXXRJPVDE-UHFFFAOYSA-N
MW3147.58 g/mol
LogP49.94
Rot. Bonds68

About CID 161442565

CID 161442565 (PubChem CID 161442565) has the molecular formula C145H204BBr2N3O6S13Sn4 and a molecular weight of 3147.58 g/mol.

Molecular Properties

Compound NameCID 161442565
PubChem CID161442565
Molecular FormulaC145H204BBr2N3O6S13Sn4
Molecular Weight3147.58 g/mol
Exact Mass3147.67
IUPAC Name—
SMILESCCCCC(CC)Cc1ccc(-c2c3cc([Sn](C)(C)C)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc([Sn](C)(C)C)sc23)s1.CCCCCCCCCCCCN1C(=O)c2c(Br)sc(Br)c2C1=O.CCCCCCCCCCCCN1C(=O)c2c(C)sc(-c3ccc(-c4sc(-c5cc6c(-c7ccc(CC(CC)CCCC)s7)c7sc(C)cc7c(-c7ccc(CC(CC)CCCC)s7)c6s5)c5c4C(=O)N(CCCCCCCCCCCC)C5=O)s3)c2C1=O.C[Sn](C)(C)c1ccc([Sn](C)(C)C)s1.[B]C
InChIInChI=1S/C76H98N2O4S7.C34H40S4.C18H25Br2NO2S.C4H2S.CH3B.12CH3.4Sn/c1-9-15-19-21-23-25-27-29-31-33-43-77-73(79)62-50(8)84-70(65(62)74(77)80)59-41-42-60(87-59)71-66-67(76(82)78(75(66)81)44-34-32-30-28-26-24-22-20-16-10-2)72(89-71)61-48-56-64(58-40-38-54(86-58)47-52(14-6)36-18-12-4)68-55(45-49(7)83-68)63(69(56)88-61)57-39-37-53(85-57)46-51(13-5)35-17-11-3;1-5-9-11-23(7-3)21-25-13-15-29(37-25)31-27-17-19-36-34(27)32(28-18-20-35-33(28)31)30-16-14-26(38-30)22-24(8-4)12-10-6-2;1-2-3-4-5-6-7-8-9-10-11-12-21-17(22)13-14(18(21)23)16(20)24-15(13)19;1-2-4-5-3-1;1-2;;;;;;;;;;;;;;;;/h37-42,45,48,51-52H,9-36,43-44,46-47H2,1-8H3;13-18,23-24H,5-12,21-22H2,1-4H3;2-12H2,1H3;1-2H;1H3;12*1H3;;;;
InChIKeyBCRNWKXXRJPVDE-UHFFFAOYSA-N
XLogP49.94
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds68
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003147.58
LogP ≤ 549.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
1-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-3-[5-[6-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-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-octylthieno[3,4-c]pyrrole-4,6-dione
CID 164730114
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
azane;7-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1,3-bis(2-ethylhexyl)-5-methylthieno[3,4-f][2]benzothiole-4,8-dione
CID 164608287
CID 159883501
CID 159883501
CID 160607927
CID 160607927
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
CID 158329685
CID 158329685
5-(2-ethylhexyl)-3-[5-[4-[5-[5-(2-ethylhexyl)-3-[6-methyl-4,8-bis(5-tributylsilylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione
CID 153473115
1-[6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-[2-(2-decanoyl-3-fluoro-4-methylthieno[3,4-b]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophen-2-yl]decan-1-one
CID 121306039

Frequently Asked Questions

What is the IUPAC name of CID 161442565?
The IUPAC name of CID 161442565 (CID 161442565) is not available.
What is the SMILES notation for CID 161442565?
The canonical SMILES for CID 161442565 is CCCCC(CC)Cc1ccc(-c2c3cc([Sn](C)(C)C)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc([Sn](C)(C)C)sc23)s1.CCCCCCCCCCCCN1C(=O)c2c(Br)sc(Br)c2C1=O.CCCCCCCCCCCCN1C(=O)c2c(C)sc(-c3ccc(-c4sc(-c5cc6c(-c7ccc(CC(CC)CCCC)s7)c7sc(C)cc7c(-c7ccc(CC(CC)CCCC)s7)c6s5)c5c4C(=O)N(CCCCCCCCCCCC)C5=O)s3)c2C1=O.C[Sn](C)(C)c1ccc([Sn](C)(C)C)s1.[B]C.
What is the InChIKey of CID 161442565?
The InChIKey is BCRNWKXXRJPVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H98N2O4S7.C34H40S4.C18H25Br2NO2S.C4H2S.CH3B.12CH3.4Sn/c1-9-15-19-21-23-25-27-29-31-33-43-77-73(79)62-50(8)84-70(65(62)74(77)80)59-41-42-60(87-59)71-66-67(76(82)78(75(66)81)44-34-32-30-28-26-24-22-20-16-10-2)72(89-71)61-48-56-64(58-40-38-54(86-58)47-52(14-6)36-18-12-4)68-55(45-49(7)83-68)63(69(56)88-61)57-39-37-53(85-57)46-51(13-5)35-17-11-3;1-5-9-11-23(7-3)21-25-13-15-29(37-25)31-27-17-19-36-34(27)32(28-18-20-35-33(28)31)30-16-14-26(38-30)22-24(8-4)12-10-6-2;1-2-3-4-5-6-7-8-9-10-11-12-21-17(22)13-14(18(21)23)16(20)24-15(13)19;1-2-4-5-3-1;1-2;;;;;;;;;;;;;;;;/h37-42,45,48,51-52H,9-36,43-44,46-47H2,1-8H3;13-18,23-24H,5-12,21-22H2,1-4H3;2-12H2,1H3;1-2H;1H3;12*1H3;;;;.
What are the key properties of CID 161442565?
CID 161442565 has a molecular weight of 3147.58 g/mol, XLogP of 49.94, 68 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161442565 is sourced from PubChem (CID 161442565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).