acetic acid;4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-methylfluoren-2-yl]thiophen-2-yl]-4-[5-(9-dodeca-1,3,5,7,9,11-hexaynyl-7-methylcarbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;2-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,7-dibromo-9-dodeca-1,3,5,7,9,11-hexaynylcarbazole;methane;palladium;tricyclohexylphosphane

C185H141B2Br4N6O8PPdS6 — CID 159634332

IUPACacetic acid;4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-methylfluoren-2-yl]thiophen-2-yl]-4-[5-(9-dodeca-1,3,5,7,9,11-hexaynyl-7-methylcarbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;2-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,7-dibromo-9-dodeca-1,3,5,7,9,11-hexaynylcarbazole;methane;palladium;tricyclohexylphosphane
SMILESBrc1ccc(-c2ccc(-c3ccc(Br)s3)c3nsnc23)s1.C.C.C.C.C.C.C.C#CC#CC#CC#CC#CC#Cn1c2cc(Br)ccc2c2ccc(Br)cc21.C#CC#CC#CC#CC#CC#Cn1c2cc(C)ccc2c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(C#CC#CC#CC#CC#C)(C#CC#CC#CC#CC#C)c6cc(C)ccc6-7)s5)c5nsnc45)s3)cc21.C#CC#CC#CC#CC#CC1(C#CC#CC#CC#CC#C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(=O)O.CC(=O)O.[Pd]
InChIInChI=1S/C73H27N3S3.C45H32B2O4.C24H7Br2N.C18H33P.C14H6Br2N2S3.2C2H4O2.7CH4.Pd/c1-6-9-12-15-18-21-22-25-28-31-48-76-65-50-54(5)33-37-59(65)60-39-35-56(52-66(60)76)68-43-45-70(78-68)62-41-40-61(71-72(62)75-79-74-71)69-44-42-67(77-69)55-34-38-58-57-36-32-53(4)49-63(57)73(64(58)51-55,46-29-26-23-19-16-13-10-7-2)47-30-27-24-20-17-14-11-8-3;1-11-13-15-17-19-21-23-25-31-45(32-26-24-22-20-18-16-14-12-2)39-33-35(46-48-41(3,4)42(5,6)49-46)27-29-37(39)38-30-28-36(34-40(38)45)47-50-43(7,8)44(9,10)51-47;1-2-3-4-5-6-7-8-9-10-11-16-27-23-17-19(25)12-14-21(23)22-15-13-20(26)18-24(22)27;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-11-5-3-9(19-11)7-1-2-8(10-4-6-12(16)20-10)14-13(7)17-21-18-14;2*1-2(3)4;;;;;;;;/h1-3,32-45,49-52H,4-5H3;1-2,27-30,33-34H,3-10H3;1,12-15,17-18H;16-18H,1-15H2;1-6H;2*1H3,(H,3,4);7*1H4;
InChIKeyAUJPGAVOZOFPNY-UHFFFAOYSA-N
MW3247.23 g/mol
LogP38.62
Rot. Bonds11

About acetic acid;4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-methylfluoren-2-yl]thiophen-2-yl]-4-[5-(9-dodeca-1,3,5,7,9,11-hexaynyl-7-methylcarbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;2-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,7-dibromo-9-dodeca-1,3,5,7,9,11-hexaynylcarbazole;methane;palladium;tricyclohexylphosphane

acetic acid;4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-methylfluoren-2-yl]thiophen-2-yl]-4-[5-(9-dodeca-1,3,5,7,9,11-hexaynyl-7-methylcarbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;2-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,7-dibromo-9-dodeca-1,3,5,7,9,11-hexaynylcarbazole;methane;palladium;tricyclohexylphosphane (PubChem CID 159634332) has the molecular formula C185H141B2Br4N6O8PPdS6 and a molecular weight of 3247.23 g/mol. Its IUPAC name is acetic acid;4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-methylfluoren-2-yl]thiophen-2-yl]-4-[5-(9-dodeca-1,3,5,7,9,11-hexaynyl-7-methylcarbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;2-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,7-dibromo-9-dodeca-1,3,5,7,9,11-hexaynylcarbazole;methane;palladium;tricyclohexylphosphane.

Molecular Properties

Compound Nameacetic acid;4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-methylfluoren-2-yl]thiophen-2-yl]-4-[5-(9-dodeca-1,3,5,7,9,11-hexaynyl-7-methylcarbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;2-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,7-dibromo-9-dodeca-1,3,5,7,9,11-hexaynylcarbazole;methane;palladium;tricyclohexylphosphane
PubChem CID159634332
Molecular FormulaC185H141B2Br4N6O8PPdS6
Molecular Weight3247.23 g/mol
Exact Mass3240.48
IUPAC Nameacetic acid;4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-methylfluoren-2-yl]thiophen-2-yl]-4-[5-(9-dodeca-1,3,5,7,9,11-hexaynyl-7-methylcarbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;2-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,7-dibromo-9-dodeca-1,3,5,7,9,11-hexaynylcarbazole;methane;palladium;tricyclohexylphosphane
SMILESBrc1ccc(-c2ccc(-c3ccc(Br)s3)c3nsnc23)s1.C.C.C.C.C.C.C.C#CC#CC#CC#CC#CC#Cn1c2cc(Br)ccc2c2ccc(Br)cc21.C#CC#CC#CC#CC#CC#Cn1c2cc(C)ccc2c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(C#CC#CC#CC#CC#C)(C#CC#CC#CC#CC#C)c6cc(C)ccc6-7)s5)c5nsnc45)s3)cc21.C#CC#CC#CC#CC#CC1(C#CC#CC#CC#CC#C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(=O)O.CC(=O)O.[Pd]
InChIInChI=1S/C73H27N3S3.C45H32B2O4.C24H7Br2N.C18H33P.C14H6Br2N2S3.2C2H4O2.7CH4.Pd/c1-6-9-12-15-18-21-22-25-28-31-48-76-65-50-54(5)33-37-59(65)60-39-35-56(52-66(60)76)68-43-45-70(78-68)62-41-40-61(71-72(62)75-79-74-71)69-44-42-67(77-69)55-34-38-58-57-36-32-53(4)49-63(57)73(64(58)51-55,46-29-26-23-19-16-13-10-7-2)47-30-27-24-20-17-14-11-8-3;1-11-13-15-17-19-21-23-25-31-45(32-26-24-22-20-18-16-14-12-2)39-33-35(46-48-41(3,4)42(5,6)49-46)27-29-37(39)38-30-28-36(34-40(38)45)47-50-43(7,8)44(9,10)51-47;1-2-3-4-5-6-7-8-9-10-11-16-27-23-17-19(25)12-14-21(23)22-15-13-20(26)18-24(22)27;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-11-5-3-9(19-11)7-1-2-8(10-4-6-12(16)20-10)14-13(7)17-21-18-14;2*1-2(3)4;;;;;;;;/h1-3,32-45,49-52H,4-5H3;1-2,27-30,33-34H,3-10H3;1,12-15,17-18H;16-18H,1-15H2;1-6H;2*1H3,(H,3,4);7*1H4;
InChIKeyAUJPGAVOZOFPNY-UHFFFAOYSA-N
XLogP38.62
TPSA172.94 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003247.23
LogP ≤ 538.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze acetic acid;4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-methylfluoren-2-yl]thiophen-2-yl]-4-[5-(9-dodeca-1,3,5,7,9,11-hexaynyl-7-methylcarbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;2-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,7-dibromo-9-dodeca-1,3,5,7,9,11-hexaynylcarbazole;methane;palladium;tricyclohexylphosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-methylfluoren-2-yl]thiophen-2-yl]-4-[5-(9-dodeca-1,3,5,7,9,11-hexaynyl-7-methylcarbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;2-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,7-dibromo-9-dodeca-1,3,5,7,9,11-hexaynylcarbazole;methane;palladium;tricyclohexylphosphane?
The IUPAC name of acetic acid;4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-methylfluoren-2-yl]thiophen-2-yl]-4-[5-(9-dodeca-1,3,5,7,9,11-hexaynyl-7-methylcarbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;2-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,7-dibromo-9-dodeca-1,3,5,7,9,11-hexaynylcarbazole;methane;palladium;tricyclohexylphosphane (CID 159634332) is acetic acid;4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-methylfluoren-2-yl]thiophen-2-yl]-4-[5-(9-dodeca-1,3,5,7,9,11-hexaynyl-7-methylcarbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;2-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,7-dibromo-9-dodeca-1,3,5,7,9,11-hexaynylcarbazole;methane;palladium;tricyclohexylphosphane.
What is the SMILES notation for acetic acid;4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-methylfluoren-2-yl]thiophen-2-yl]-4-[5-(9-dodeca-1,3,5,7,9,11-hexaynyl-7-methylcarbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;2-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,7-dibromo-9-dodeca-1,3,5,7,9,11-hexaynylcarbazole;methane;palladium;tricyclohexylphosphane?
The canonical SMILES for acetic acid;4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-methylfluoren-2-yl]thiophen-2-yl]-4-[5-(9-dodeca-1,3,5,7,9,11-hexaynyl-7-methylcarbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;2-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,7-dibromo-9-dodeca-1,3,5,7,9,11-hexaynylcarbazole;methane;palladium;tricyclohexylphosphane is Brc1ccc(-c2ccc(-c3ccc(Br)s3)c3nsnc23)s1.C.C.C.C.C.C.C.C#CC#CC#CC#CC#CC#Cn1c2cc(Br)ccc2c2ccc(Br)cc21.C#CC#CC#CC#CC#CC#Cn1c2cc(C)ccc2c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(C#CC#CC#CC#CC#C)(C#CC#CC#CC#CC#C)c6cc(C)ccc6-7)s5)c5nsnc45)s3)cc21.C#CC#CC#CC#CC#CC1(C#CC#CC#CC#CC#C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(=O)O.CC(=O)O.[Pd].
What is the InChIKey of acetic acid;4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-methylfluoren-2-yl]thiophen-2-yl]-4-[5-(9-dodeca-1,3,5,7,9,11-hexaynyl-7-methylcarbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;2-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,7-dibromo-9-dodeca-1,3,5,7,9,11-hexaynylcarbazole;methane;palladium;tricyclohexylphosphane?
The InChIKey is AUJPGAVOZOFPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H27N3S3.C45H32B2O4.C24H7Br2N.C18H33P.C14H6Br2N2S3.2C2H4O2.7CH4.Pd/c1-6-9-12-15-18-21-22-25-28-31-48-76-65-50-54(5)33-37-59(65)60-39-35-56(52-66(60)76)68-43-45-70(78-68)62-41-40-61(71-72(62)75-79-74-71)69-44-42-67(77-69)55-34-38-58-57-36-32-53(4)49-63(57)73(64(58)51-55,46-29-26-23-19-16-13-10-7-2)47-30-27-24-20-17-14-11-8-3;1-11-13-15-17-19-21-23-25-31-45(32-26-24-22-20-18-16-14-12-2)39-33-35(46-48-41(3,4)42(5,6)49-46)27-29-37(39)38-30-28-36(34-40(38)45)47-50-43(7,8)44(9,10)51-47;1-2-3-4-5-6-7-8-9-10-11-16-27-23-17-19(25)12-14-21(23)22-15-13-20(26)18-24(22)27;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-11-5-3-9(19-11)7-1-2-8(10-4-6-12(16)20-10)14-13(7)17-21-18-14;2*1-2(3)4;;;;;;;;/h1-3,32-45,49-52H,4-5H3;1-2,27-30,33-34H,3-10H3;1,12-15,17-18H;16-18H,1-15H2;1-6H;2*1H3,(H,3,4);7*1H4;.
What are the key properties of acetic acid;4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-methylfluoren-2-yl]thiophen-2-yl]-4-[5-(9-dodeca-1,3,5,7,9,11-hexaynyl-7-methylcarbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;2-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,7-dibromo-9-dodeca-1,3,5,7,9,11-hexaynylcarbazole;methane;palladium;tricyclohexylphosphane?
acetic acid;4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-methylfluoren-2-yl]thiophen-2-yl]-4-[5-(9-dodeca-1,3,5,7,9,11-hexaynyl-7-methylcarbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;2-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,7-dibromo-9-dodeca-1,3,5,7,9,11-hexaynylcarbazole;methane;palladium;tricyclohexylphosphane has a molecular weight of 3247.23 g/mol, XLogP of 38.62, 11 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-[5-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-methylfluoren-2-yl]thiophen-2-yl]-4-[5-(9-dodeca-1,3,5,7,9,11-hexaynyl-7-methylcarbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;2-[9,9-bis(deca-1,3,5,7,9-pentaynyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,7-dibromo-9-dodeca-1,3,5,7,9,11-hexaynylcarbazole;methane;palladium;tricyclohexylphosphane is sourced from PubChem (CID 159634332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).