CID 159289381

C147H97BBr4ClN8O4S5 — CID 159289381

IUPAC—
SMILESBrc1ccc(-c2nc3ccccc3c3c2sc2ccccc23)cc1.Nc1ccccc1-c1csc2ccccc12.Nc1ccccc1Br.O=C(Cl)c1ccc(Br)cc1.O=C(Nc1ccccc1-c1csc2ccccc12)c1ccc(Br)cc1.O[B]Oc1csc2ccccc12.c1ccc2c(c1)Cc1ccc(-n3c4ccccc4c4ccccc43)cc1-2.c1ccc2c(c1)nc(-c1ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc1)c1sc3ccccc3c12
InChIInChI=1S/C45H27N3S.C25H17N.C21H14BrNOS.C21H12BrNS.C14H11NS.C8H6BO2S.C7H4BrClO.C6H6BrN/c1-6-16-37-34(14-1)43-35-15-5-10-20-42(35)49-45(43)44(46-37)28-21-23-29(24-22-28)47-40-19-9-4-13-33(40)36-27-30(25-26-41(36)47)48-38-17-7-2-11-31(38)32-12-3-8-18-39(32)48;1-2-8-20-17(7-1)15-18-13-14-19(16-23(18)20)26-24-11-5-3-9-21(24)22-10-4-6-12-25(22)26;22-15-11-9-14(10-12-15)21(24)23-19-7-3-1-5-16(19)18-13-25-20-8-4-2-6-17(18)20;22-14-11-9-13(10-12-14)20-21-19(15-5-1-3-7-17(15)23-20)16-6-2-4-8-18(16)24-21;15-13-7-3-1-5-10(13)12-9-16-14-8-4-2-6-11(12)14;10-9-11-7-5-12-8-4-2-1-3-6(7)8;8-6-3-1-5(2-4-6)7(9)10;7-5-3-1-2-4-6(5)8/h1-27H;1-14,16H,15H2;1-13H,(H,23,24);1-12H;1-9H,15H2;1-5,10H;1-4H;1-4H,8H2
InChIKeyWFZMXBQSMSSPLM-UHFFFAOYSA-N
MW2565.66 g/mol
LogP43.25
Rot. Bonds12

About CID 159289381

CID 159289381 (PubChem CID 159289381) has the molecular formula C147H97BBr4ClN8O4S5 and a molecular weight of 2565.66 g/mol.

Molecular Properties

Compound NameCID 159289381
PubChem CID159289381
Molecular FormulaC147H97BBr4ClN8O4S5
Molecular Weight2565.66 g/mol
Exact Mass2559.28
IUPAC Name—
SMILESBrc1ccc(-c2nc3ccccc3c3c2sc2ccccc23)cc1.Nc1ccccc1-c1csc2ccccc12.Nc1ccccc1Br.O=C(Cl)c1ccc(Br)cc1.O=C(Nc1ccccc1-c1csc2ccccc12)c1ccc(Br)cc1.O[B]Oc1csc2ccccc12.c1ccc2c(c1)Cc1ccc(-n3c4ccccc4c4ccccc43)cc1-2.c1ccc2c(c1)nc(-c1ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc1)c1sc3ccccc3c12
InChIInChI=1S/C45H27N3S.C25H17N.C21H14BrNOS.C21H12BrNS.C14H11NS.C8H6BO2S.C7H4BrClO.C6H6BrN/c1-6-16-37-34(14-1)43-35-15-5-10-20-42(35)49-45(43)44(46-37)28-21-23-29(24-22-28)47-40-19-9-4-13-33(40)36-27-30(25-26-41(36)47)48-38-17-7-2-11-31(38)32-12-3-8-18-39(32)48;1-2-8-20-17(7-1)15-18-13-14-19(16-23(18)20)26-24-11-5-3-9-21(24)22-10-4-6-12-25(22)26;22-15-11-9-14(10-12-15)21(24)23-19-7-3-1-5-16(19)18-13-25-20-8-4-2-6-17(18)20;22-14-11-9-13(10-12-14)20-21-19(15-5-1-3-7-17(15)23-20)16-6-2-4-8-18(16)24-21;15-13-7-3-1-5-10(13)12-9-16-14-8-4-2-6-11(12)14;10-9-11-7-5-12-8-4-2-1-3-6(7)8;8-6-3-1-5(2-4-6)7(9)10;7-5-3-1-2-4-6(5)8/h1-27H;1-14,16H,15H2;1-13H,(H,23,24);1-12H;1-9H,15H2;1-5,10H;1-4H;1-4H,8H2
InChIKeyWFZMXBQSMSSPLM-UHFFFAOYSA-N
XLogP43.25
TPSA168.24 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002565.66
LogP ≤ 543.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(1-benzothiophen-2-yl)aniline;1-benzothiophen-2-ylboronic acid;N-[2-(1-benzothiophen-2-yl)phenyl]-4-bromobenzamide;2-bromoaniline;4-bromobenzoyl chloride;6-(4-bromophenyl)-[1]benzothiolo[3,2-c]quinoline;6-[4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline;9-[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole;6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 163581195
6-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 166896336
6-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 163432035
10-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 155018348
2-(4-bromophenyl)-5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidine;2-(4-carbazol-9-ylphenyl)-5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidine;9H-fluorene
CID 160836570
9-phenyl-N-(9-phenylcarbazol-3-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-3-amine
CID 129123899
4-bromo-N,N-diphenylaniline;N,N-diphenyl-4-[3-(10-phenylanthracen-9-yl)carbazol-9-yl]aniline;9-(9H-fluoren-3-yl)-10-phenylanthracene
CID 160921097
14-phenyl-11-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513309
12-(7-dibenzothiophen-4-yl-9H-fluoren-3-yl)-11-phenylindolo[2,3-a]carbazole
CID 170284179
2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-N-phenylcarbazol-3-amine;N-(9H-fluoren-3-yl)-N-phenyl-9H-carbazol-3-amine
CID 158936176
3-carbazol-9-yl-9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9H-fluoren-3-yl]carbazole
CID 159941537
6-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline
CID 163561168

Frequently Asked Questions

What is the IUPAC name of CID 159289381?
The IUPAC name of CID 159289381 (CID 159289381) is not available.
What is the SMILES notation for CID 159289381?
The canonical SMILES for CID 159289381 is Brc1ccc(-c2nc3ccccc3c3c2sc2ccccc23)cc1.Nc1ccccc1-c1csc2ccccc12.Nc1ccccc1Br.O=C(Cl)c1ccc(Br)cc1.O=C(Nc1ccccc1-c1csc2ccccc12)c1ccc(Br)cc1.O[B]Oc1csc2ccccc12.c1ccc2c(c1)Cc1ccc(-n3c4ccccc4c4ccccc43)cc1-2.c1ccc2c(c1)nc(-c1ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc1)c1sc3ccccc3c12.
What is the InChIKey of CID 159289381?
The InChIKey is WFZMXBQSMSSPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S.C25H17N.C21H14BrNOS.C21H12BrNS.C14H11NS.C8H6BO2S.C7H4BrClO.C6H6BrN/c1-6-16-37-34(14-1)43-35-15-5-10-20-42(35)49-45(43)44(46-37)28-21-23-29(24-22-28)47-40-19-9-4-13-33(40)36-27-30(25-26-41(36)47)48-38-17-7-2-11-31(38)32-12-3-8-18-39(32)48;1-2-8-20-17(7-1)15-18-13-14-19(16-23(18)20)26-24-11-5-3-9-21(24)22-10-4-6-12-25(22)26;22-15-11-9-14(10-12-15)21(24)23-19-7-3-1-5-16(19)18-13-25-20-8-4-2-6-17(18)20;22-14-11-9-13(10-12-14)20-21-19(15-5-1-3-7-17(15)23-20)16-6-2-4-8-18(16)24-21;15-13-7-3-1-5-10(13)12-9-16-14-8-4-2-6-11(12)14;10-9-11-7-5-12-8-4-2-1-3-6(7)8;8-6-3-1-5(2-4-6)7(9)10;7-5-3-1-2-4-6(5)8/h1-27H;1-14,16H,15H2;1-13H,(H,23,24);1-12H;1-9H,15H2;1-5,10H;1-4H;1-4H,8H2.
What are the key properties of CID 159289381?
CID 159289381 has a molecular weight of 2565.66 g/mol, XLogP of 43.25, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159289381 is sourced from PubChem (CID 159289381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).