CID 161361097

C79H112B8F4N2O4P3S7 — CID 161361097

IUPAC—
SMILESCCCCCCCC(=O)c1sc2c(C)sc(-c3cc4c(OCC(CC)CCCC)c5sc(C)cc5c(OCC(CC)CCCC)c4s3)c2c1F.Cc1cc2c(s1)-c1sc(-c3c(F)c(F)c(C)c4nsnc34)cc1OC2(CCC(C)CCCC(C)C)CCC(C)CCCC(C)C.[2H]P([3H])P([2H])([3H])([B])F.[3H]P(B([B])[B])B([B])[B][B]
InChIInChI=1S/C42H57FO3S4.C37H50F2N2OS3.B7HP.BFH4P2/c1-8-13-16-17-18-21-32(44)41-35(43)34-38(50-41)27(7)48-42(34)33-23-31-37(46-25-29(12-5)20-15-10-3)39-30(22-26(6)47-39)36(40(31)49-33)45-24-28(11-4)19-14-9-2;1-21(2)11-9-13-23(5)15-17-37(18-16-24(6)14-10-12-22(3)4)27-19-25(7)43-35(27)36-28(42-37)20-29(44-36)30-32(39)31(38)26(8)33-34(30)41-45-40-33;1-5-7(4)8-6(2)3;1-4(2)3/h22-23,28-29H,8-21,24-25H2,1-7H3;19-24H,9-18H2,1-8H3;8H;3-4H2/i;;8T;3TD,4TD
InChIKeyZFTVFOJRPZSNDR-KKPRTBCGSA-N
MW1641.69 g/mol
LogP27.28
Rot. Bonds41

About CID 161361097

CID 161361097 (PubChem CID 161361097) has the molecular formula C79H112B8F4N2O4P3S7 and a molecular weight of 1641.69 g/mol.

Molecular Properties

Compound NameCID 161361097
PubChem CID161361097
Molecular FormulaC79H112B8F4N2O4P3S7
Molecular Weight1641.69 g/mol
Exact Mass1641.69
IUPAC Name—
SMILESCCCCCCCC(=O)c1sc2c(C)sc(-c3cc4c(OCC(CC)CCCC)c5sc(C)cc5c(OCC(CC)CCCC)c4s3)c2c1F.Cc1cc2c(s1)-c1sc(-c3c(F)c(F)c(C)c4nsnc34)cc1OC2(CCC(C)CCCC(C)C)CCC(C)CCCC(C)C.[2H]P([3H])P([2H])([3H])([B])F.[3H]P(B([B])[B])B([B])[B][B]
InChIInChI=1S/C42H57FO3S4.C37H50F2N2OS3.B7HP.BFH4P2/c1-8-13-16-17-18-21-32(44)41-35(43)34-38(50-41)27(7)48-42(34)33-23-31-37(46-25-29(12-5)20-15-10-3)39-30(22-26(6)47-39)36(40(31)49-33)45-24-28(11-4)19-14-9-2;1-21(2)11-9-13-23(5)15-17-37(18-16-24(6)14-10-12-22(3)4)27-19-25(7)43-35(27)36-28(42-37)20-29(44-36)30-32(39)31(38)26(8)33-34(30)41-45-40-33;1-5-7(4)8-6(2)3;1-4(2)3/h22-23,28-29H,8-21,24-25H2,1-7H3;19-24H,9-18H2,1-8H3;8H;3-4H2/i;;8T;3TD,4TD
InChIKeyZFTVFOJRPZSNDR-KKPRTBCGSA-N
XLogP27.28
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds41
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001641.69
LogP ≤ 527.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methanone
CID 155647592
4-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8-dodeca-1,2,3,4,5,6,7,8,9,10,11-undecaenyl-8-dodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methyl]-5,6-difluoro-2,1,3-benzothiadiazole;molecular hydrogen
CID 158090005
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
heptan-3-yl 6-[8-(3-ethylheptoxy)-4-(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 171370447
4,11-bis[3-(2-decyltetradecoxy)thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
CID 171424710
5,6-difluoro-4-[4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-(4-methyl-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazole
CID 88863056
[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-tributylstannane;4,7-dibromo-5,6-difluoro-2,1,3-benzothiadiazole;4,7-dibromo-5,6-difluoro-2,1,3-benzoxadiazole;tributyl-(8,8-didodecyl-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)stannane
CID 160896635
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
octyl 6-[4,8-bis[5-(3,7-dimethyloctyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 118344786
octyl 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]thiophene-2-carboxylate
CID 118344774
CID 158329685
CID 158329685
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

Frequently Asked Questions

What is the IUPAC name of CID 161361097?
The IUPAC name of CID 161361097 (CID 161361097) is not available.
What is the SMILES notation for CID 161361097?
The canonical SMILES for CID 161361097 is CCCCCCCC(=O)c1sc2c(C)sc(-c3cc4c(OCC(CC)CCCC)c5sc(C)cc5c(OCC(CC)CCCC)c4s3)c2c1F.Cc1cc2c(s1)-c1sc(-c3c(F)c(F)c(C)c4nsnc34)cc1OC2(CCC(C)CCCC(C)C)CCC(C)CCCC(C)C.[2H]P([3H])P([2H])([3H])([B])F.[3H]P(B([B])[B])B([B])[B][B].
What is the InChIKey of CID 161361097?
The InChIKey is ZFTVFOJRPZSNDR-KKPRTBCGSA-N. The full InChI is InChI=1S/C42H57FO3S4.C37H50F2N2OS3.B7HP.BFH4P2/c1-8-13-16-17-18-21-32(44)41-35(43)34-38(50-41)27(7)48-42(34)33-23-31-37(46-25-29(12-5)20-15-10-3)39-30(22-26(6)47-39)36(40(31)49-33)45-24-28(11-4)19-14-9-2;1-21(2)11-9-13-23(5)15-17-37(18-16-24(6)14-10-12-22(3)4)27-19-25(7)43-35(27)36-28(42-37)20-29(44-36)30-32(39)31(38)26(8)33-34(30)41-45-40-33;1-5-7(4)8-6(2)3;1-4(2)3/h22-23,28-29H,8-21,24-25H2,1-7H3;19-24H,9-18H2,1-8H3;8H;3-4H2/i;;8T;3TD,4TD.
What are the key properties of CID 161361097?
CID 161361097 has a molecular weight of 1641.69 g/mol, XLogP of 27.28, 41 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161361097 is sourced from PubChem (CID 161361097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).