7-bromo-2-decyl-6-(2-phenylethynyl)benzo[f][1]benzothiole

C30H31BrS — CID 153456415

IUPAC7-bromo-2-decyl-6-(2-phenylethynyl)benzo[f][1]benzothiole
SMILESCCCCCCCCCCc1cc2cc3cc(C#Cc4ccccc4)c(Br)cc3cc2s1
InChIInChI=1S/C30H31BrS/c1-2-3-4-5-6-7-8-12-15-28-20-27-19-25-18-24(17-16-23-13-10-9-11-14-23)29(31)21-26(25)22-30(27)32-28/h9-11,13-14,18-22H,2-8,12,15H2,1H3
InChIKeyPHYOXGXQZBIZJM-UHFFFAOYSA-N
MW503.55 g/mol
LogP9.90
Rot. Bonds9

About 7-bromo-2-decyl-6-(2-phenylethynyl)benzo[f][1]benzothiole

7-bromo-2-decyl-6-(2-phenylethynyl)benzo[f][1]benzothiole (PubChem CID 153456415) has the molecular formula C30H31BrS and a molecular weight of 503.55 g/mol. Its IUPAC name is 7-bromo-2-decyl-6-(2-phenylethynyl)benzo[f][1]benzothiole.

Molecular Properties

Compound Name7-bromo-2-decyl-6-(2-phenylethynyl)benzo[f][1]benzothiole
PubChem CID153456415
Molecular FormulaC30H31BrS
Molecular Weight503.55 g/mol
Exact Mass502.13
IUPAC Name7-bromo-2-decyl-6-(2-phenylethynyl)benzo[f][1]benzothiole
SMILESCCCCCCCCCCc1cc2cc3cc(C#Cc4ccccc4)c(Br)cc3cc2s1
InChIInChI=1S/C30H31BrS/c1-2-3-4-5-6-7-8-12-15-28-20-27-19-25-18-24(17-16-23-13-10-9-11-14-23)29(31)21-26(25)22-30(27)32-28/h9-11,13-14,18-22H,2-8,12,15H2,1H3
InChIKeyPHYOXGXQZBIZJM-UHFFFAOYSA-N
XLogP9.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene
CID 58411035
2-bromo-3-[2-(3-bromo-6,7-didodecylnaphthalen-2-yl)ethynyl]-6,7-didodecylnaphthalene
CID 118039414
6,18-didodecyl-5,17-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58410775
6,18-didecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58411235
6,18-di(undecyl)-5,17-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58411231
6,18-di(undecyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58411074
2-decyl-7-phenyl-[1]benzotellurolo[5,6-f][1]benzothiole
CID 153495193
2-butyl-1-benzothiophene
CID 70061043
chlorozinc(1+);6,17-dibromo-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;6,17-dioctyl-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;methane;octane
CID 159204517
7-dodecyl-2-[2-(4-phenylphenyl)ethynyl]-[1]benzothiolo[5,4-e][1]benzothiole
CID 118374129
6-tetradecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene
CID 58411525
2,5-dioctylthieno[3,2-b]thiophene
CID 139270896

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-decyl-6-(2-phenylethynyl)benzo[f][1]benzothiole?
The IUPAC name of 7-bromo-2-decyl-6-(2-phenylethynyl)benzo[f][1]benzothiole (CID 153456415) is 7-bromo-2-decyl-6-(2-phenylethynyl)benzo[f][1]benzothiole.
What is the SMILES notation for 7-bromo-2-decyl-6-(2-phenylethynyl)benzo[f][1]benzothiole?
The canonical SMILES for 7-bromo-2-decyl-6-(2-phenylethynyl)benzo[f][1]benzothiole is CCCCCCCCCCc1cc2cc3cc(C#Cc4ccccc4)c(Br)cc3cc2s1.
What is the InChIKey of 7-bromo-2-decyl-6-(2-phenylethynyl)benzo[f][1]benzothiole?
The InChIKey is PHYOXGXQZBIZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrS/c1-2-3-4-5-6-7-8-12-15-28-20-27-19-25-18-24(17-16-23-13-10-9-11-14-23)29(31)21-26(25)22-30(27)32-28/h9-11,13-14,18-22H,2-8,12,15H2,1H3.
What are the key properties of 7-bromo-2-decyl-6-(2-phenylethynyl)benzo[f][1]benzothiole?
7-bromo-2-decyl-6-(2-phenylethynyl)benzo[f][1]benzothiole has a molecular weight of 503.55 g/mol, XLogP of 9.90, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-decyl-6-(2-phenylethynyl)benzo[f][1]benzothiole is sourced from PubChem (CID 153456415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).