CID 160565050

C124H205BBr2F4N7S5 — CID 160565050

IUPAC—
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCCCCC)CCCCCCCCCCCC)c(Br)s3)c3n[nH]nc23)sc1Br.CCCCCCCCCCCCC(CCCCCCCCCC)Cc1csc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCCCCC)CCCCCCCCCCCC)cs3)c3n[nH]nc23)c1.[B]=NS
InChIInChI=1S/C62H101Br2F2N3S2.C62H103F2N3S2.BHNS/c1-5-9-13-17-21-25-27-31-35-39-43-49(41-37-33-29-23-19-15-11-7-3)45-51-47-53(70-61(51)63)55-57(65)58(66)56(60-59(55)67-69-68-60)54-48-52(62(64)71-54)46-50(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2;1-5-9-13-17-21-25-27-31-35-39-43-51(41-37-33-29-23-19-15-11-7-3)45-53-47-55(68-49-53)57-59(63)60(64)58(62-61(57)65-67-66-62)56-48-54(50-69-56)46-52(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2;1-2-3/h47-50H,5-46H2,1-4H3,(H,67,68,69);47-52H,5-46H2,1-4H3,(H,65,66,67);3H
InChIKeyGKUHQKPCZWHOLU-UHFFFAOYSA-N
MW2201.00 g/mol
LogP47.10
Rot. Bonds92

About CID 160565050

CID 160565050 (PubChem CID 160565050) has the molecular formula C124H205BBr2F4N7S5 and a molecular weight of 2201.00 g/mol.

Molecular Properties

Compound NameCID 160565050
PubChem CID160565050
Molecular FormulaC124H205BBr2F4N7S5
Molecular Weight2201.00 g/mol
Exact Mass2197.33
IUPAC Name—
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCCCCC)CCCCCCCCCCCC)c(Br)s3)c3n[nH]nc23)sc1Br.CCCCCCCCCCCCC(CCCCCCCCCC)Cc1csc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCCCCC)CCCCCCCCCCCC)cs3)c3n[nH]nc23)c1.[B]=NS
InChIInChI=1S/C62H101Br2F2N3S2.C62H103F2N3S2.BHNS/c1-5-9-13-17-21-25-27-31-35-39-43-49(41-37-33-29-23-19-15-11-7-3)45-51-47-53(70-61(51)63)55-57(65)58(66)56(60-59(55)67-69-68-60)54-48-52(62(64)71-54)46-50(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2;1-5-9-13-17-21-25-27-31-35-39-43-51(41-37-33-29-23-19-15-11-7-3)45-53-47-55(68-49-53)57-59(63)60(64)58(62-61(57)65-67-66-62)56-48-54(50-69-56)46-52(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2;1-2-3/h47-50H,5-46H2,1-4H3,(H,67,68,69);47-52H,5-46H2,1-4H3,(H,65,66,67);3H
InChIKeyGKUHQKPCZWHOLU-UHFFFAOYSA-N
XLogP47.10
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds92
Heavy Atoms143
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002201.00
LogP ≤ 547.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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4,7-bis[5-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 132556741
4-[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-7-[(E)-2-[4-[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]ethenyl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 177422709
4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-7-[(E)-2-[4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazol-7-yl]ethenyl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazole
CID 164890442
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
2-bromo-4-(2-decyltetradecyl)thiophene
CID 129019382
4-[5-(5-tert-butylthiophen-2-yl)-4-(2-decyldodecyl)thiophen-2-yl]-7-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 167089214
7-[5-(5-tert-butylthiophen-2-yl)-4-(2-heptyldecyl)thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 166957090
5,8-difluoro-1,3-bis[4-(2-hexyldecyl)thiophen-2-yl]benzo[f][2]benzothiole-4,9-dione
CID 132511034
5-chloro-4,7-bis[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 140839382
4,7-bis[5-(5-bromo-4-octylthiophen-2-yl)-4-octylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 88879922
3,6-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,2,4,5-tetrazine
CID 102264975

Frequently Asked Questions

What is the IUPAC name of CID 160565050?
The IUPAC name of CID 160565050 (CID 160565050) is not available.
What is the SMILES notation for CID 160565050?
The canonical SMILES for CID 160565050 is CCCCCCCCCCCCC(CCCCCCCCCC)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCCCCC)CCCCCCCCCCCC)c(Br)s3)c3n[nH]nc23)sc1Br.CCCCCCCCCCCCC(CCCCCCCCCC)Cc1csc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCCCCC)CCCCCCCCCCCC)cs3)c3n[nH]nc23)c1.[B]=NS.
What is the InChIKey of CID 160565050?
The InChIKey is GKUHQKPCZWHOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H101Br2F2N3S2.C62H103F2N3S2.BHNS/c1-5-9-13-17-21-25-27-31-35-39-43-49(41-37-33-29-23-19-15-11-7-3)45-51-47-53(70-61(51)63)55-57(65)58(66)56(60-59(55)67-69-68-60)54-48-52(62(64)71-54)46-50(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2;1-5-9-13-17-21-25-27-31-35-39-43-51(41-37-33-29-23-19-15-11-7-3)45-53-47-55(68-49-53)57-59(63)60(64)58(62-61(57)65-67-66-62)56-48-54(50-69-56)46-52(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2;1-2-3/h47-50H,5-46H2,1-4H3,(H,67,68,69);47-52H,5-46H2,1-4H3,(H,65,66,67);3H.
What are the key properties of CID 160565050?
CID 160565050 has a molecular weight of 2201.00 g/mol, XLogP of 47.10, 92 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160565050 is sourced from PubChem (CID 160565050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).