CID 159048507

C134H203BBr2N5O4S9 — CID 159048507

IUPAC—
SMILESCCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3cc(C)c(-c4ccc(Br)s4)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1cc(C)c(-c2ccc(Br)s2)s1.CCCCCCCCCCCCc1cc(C2=C3C(=O)N(CC(CCCCCC)CCCCCCCC)C(c4cc(CCCCCCCCCCCC)c(-c5cccs5)s4)=C3C(=O)N2CC(CCCCCC)CCCCCCCC)sc1-c1cccs1.[B]=NS
InChIInChI=1S/C78H124N2O2S4.C56H78Br2N2O2S4.BHNS/c1-7-13-19-25-29-31-33-35-39-45-53-65-59-69(85-75(65)67-55-47-57-83-67)73-71-72(78(82)79(73)61-63(49-41-23-17-11-5)51-43-37-27-21-15-9-3)74(80(77(71)81)62-64(50-42-24-18-12-6)52-44-38-28-22-16-10-4)70-60-66(76(86-70)68-56-48-58-84-68)54-46-40-36-34-32-30-26-20-14-8-2;1-7-11-15-19-21-25-29-41(27-23-17-13-9-3)37-59-51(45-35-39(5)53(65-45)43-31-33-47(57)63-43)49-50(55(59)61)52(46-36-40(6)54(66-46)44-32-34-48(58)64-44)60(56(49)62)38-42(28-24-18-14-10-4)30-26-22-20-16-12-8-2;1-2-3/h47-48,55-60,63-64H,7-46,49-54,61-62H2,1-6H3;31-36,41-42H,7-30,37-38H2,1-6H3;3H
InChIKeyXMVVAFKAIGGUEP-UHFFFAOYSA-N
MW2407.35 g/mol
LogP46.75
Rot. Bonds86

About CID 159048507

CID 159048507 (PubChem CID 159048507) has the molecular formula C134H203BBr2N5O4S9 and a molecular weight of 2407.35 g/mol.

Molecular Properties

Compound NameCID 159048507
PubChem CID159048507
Molecular FormulaC134H203BBr2N5O4S9
Molecular Weight2407.35 g/mol
Exact Mass2403.18
IUPAC Name—
SMILESCCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3cc(C)c(-c4ccc(Br)s4)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1cc(C)c(-c2ccc(Br)s2)s1.CCCCCCCCCCCCc1cc(C2=C3C(=O)N(CC(CCCCCC)CCCCCCCC)C(c4cc(CCCCCCCCCCCC)c(-c5cccs5)s4)=C3C(=O)N2CC(CCCCCC)CCCCCCCC)sc1-c1cccs1.[B]=NS
InChIInChI=1S/C78H124N2O2S4.C56H78Br2N2O2S4.BHNS/c1-7-13-19-25-29-31-33-35-39-45-53-65-59-69(85-75(65)67-55-47-57-83-67)73-71-72(78(82)79(73)61-63(49-41-23-17-11-5)51-43-37-27-21-15-9-3)74(80(77(71)81)62-64(50-42-24-18-12-6)52-44-38-28-22-16-10-4)70-60-66(76(86-70)68-56-48-58-84-68)54-46-40-36-34-32-30-26-20-14-8-2;1-7-11-15-19-21-25-29-41(27-23-17-13-9-3)37-59-51(45-35-39(5)53(65-45)43-31-33-47(57)63-43)49-50(55(59)61)52(46-36-40(6)54(66-46)44-32-34-48(58)64-44)60(56(49)62)38-42(28-24-18-14-10-4)30-26-22-20-16-12-8-2;1-2-3/h47-48,55-60,63-64H,7-46,49-54,61-62H2,1-6H3;31-36,41-42H,7-30,37-38H2,1-6H3;3H
InChIKeyXMVVAFKAIGGUEP-UHFFFAOYSA-N
XLogP46.75
TPSA93.60 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds86
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002407.35
LogP ≤ 546.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 159048507 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-bis[4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58098298
4-(5-bromothiophen-2-yl)-5-(2-hexyldecyl)-2-(2-hexylnonyl)-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 123572038
1-[5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-4-[5-(4-dodecyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122379787
2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 58420908
1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58098315
(3E)-1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-6-[4-octyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2-oxoindol-3-ylidene]-6-methylindol-2-one
CID 118041374
1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;4-(5-bromothiophen-2-yl)-2,5-bis(2-hexyldecyl)-1-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;4,4,5,5-tetramethyl-2-(5-thiophen-2-ylthiophen-2-yl)-1,3,2-dioxaborolane
CID 159579785
5-(2-hexyldecyl)-1,3-dithiophen-2-ylthieno[3,4-c]pyrrole-4,6-dione
CID 142734903
1,4-bis[5-(5-bromo-4-dodecylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 158607464
4-[5-(5-tert-butyl-3-hexylthiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dimethylbutan-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 91174048
2,5-bis(2-decyltetradecyl)-1,4-bis(2-thiophen-2-yl-1,3-thiazol-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58420910
4-[5-[14-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-5,15-dihexyl-3,7,10,13,17-pentathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102335630

Frequently Asked Questions

What is the IUPAC name of CID 159048507?
The IUPAC name of CID 159048507 (CID 159048507) is not available.
What is the SMILES notation for CID 159048507?
The canonical SMILES for CID 159048507 is CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3cc(C)c(-c4ccc(Br)s4)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1cc(C)c(-c2ccc(Br)s2)s1.CCCCCCCCCCCCc1cc(C2=C3C(=O)N(CC(CCCCCC)CCCCCCCC)C(c4cc(CCCCCCCCCCCC)c(-c5cccs5)s4)=C3C(=O)N2CC(CCCCCC)CCCCCCCC)sc1-c1cccs1.[B]=NS.
What is the InChIKey of CID 159048507?
The InChIKey is XMVVAFKAIGGUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H124N2O2S4.C56H78Br2N2O2S4.BHNS/c1-7-13-19-25-29-31-33-35-39-45-53-65-59-69(85-75(65)67-55-47-57-83-67)73-71-72(78(82)79(73)61-63(49-41-23-17-11-5)51-43-37-27-21-15-9-3)74(80(77(71)81)62-64(50-42-24-18-12-6)52-44-38-28-22-16-10-4)70-60-66(76(86-70)68-56-48-58-84-68)54-46-40-36-34-32-30-26-20-14-8-2;1-7-11-15-19-21-25-29-41(27-23-17-13-9-3)37-59-51(45-35-39(5)53(65-45)43-31-33-47(57)63-43)49-50(55(59)61)52(46-36-40(6)54(66-46)44-32-34-48(58)64-44)60(56(49)62)38-42(28-24-18-14-10-4)30-26-22-20-16-12-8-2;1-2-3/h47-48,55-60,63-64H,7-46,49-54,61-62H2,1-6H3;31-36,41-42H,7-30,37-38H2,1-6H3;3H.
What are the key properties of CID 159048507?
CID 159048507 has a molecular weight of 2407.35 g/mol, XLogP of 46.75, 86 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159048507 is sourced from PubChem (CID 159048507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).