2-bromo-6-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)benzenethiol

C33H23BrS — CID 118361104

IUPAC2-bromo-6-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)benzenethiol
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(-c5cccc(Br)c5S)ccc4c3cc21
InChIInChI=1S/C33H23BrS/c1-33(2)29-12-6-5-10-24(29)28-17-26-22-9-4-3-8-21(22)25-16-19(20-11-7-13-31(34)32(20)35)14-15-23(25)27(26)18-30(28)33/h3-18,35H,1-2H3
InChIKeyKAEWQDFBTHCDAO-UHFFFAOYSA-N
MW531.52 g/mol
LogP10.17
Rot. Bonds1

About 2-bromo-6-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)benzenethiol

2-bromo-6-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)benzenethiol (PubChem CID 118361104) has the molecular formula C33H23BrS and a molecular weight of 531.52 g/mol. Its IUPAC name is 2-bromo-6-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)benzenethiol.

Molecular Properties

Compound Name2-bromo-6-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)benzenethiol
PubChem CID118361104
Molecular FormulaC33H23BrS
Molecular Weight531.52 g/mol
Exact Mass530.07
IUPAC Name2-bromo-6-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)benzenethiol
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(-c5cccc(Br)c5S)ccc4c3cc21
InChIInChI=1S/C33H23BrS/c1-33(2)29-12-6-5-10-24(29)28-17-26-22-9-4-3-8-21(22)25-16-19(20-11-7-13-31(34)32(20)35)14-15-23(25)27(26)18-30(28)33/h3-18,35H,1-2H3
InChIKeyKAEWQDFBTHCDAO-UHFFFAOYSA-N
XLogP10.17
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.52
LogP ≤ 510.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-bromo-6-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)benzenethiol with MolForge

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Related Compounds

4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)dibenzofuran
CID 118472826
6,12-bis(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylchrysene
CID 58511709
4-[3-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]dibenzofuran
CID 121444171
3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-1-ylchrysene
CID 58511736
3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-2-ylchrysene
CID 58511730
6,12-bis(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylchrysene
CID 58511674
4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-6-phenylpyrimidine
CID 118472793
14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-17-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175465
2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-9,9-dimethylfluorene
CID 59133432
2-[7-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]triphenylene
CID 58569633
N-[4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-3-amine
CID 122493599
3-(3-bromo-2-fluorophenyl)-9,9-dimethylfluorene
CID 142515722

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)benzenethiol?
The IUPAC name of 2-bromo-6-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)benzenethiol (CID 118361104) is 2-bromo-6-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)benzenethiol.
What is the SMILES notation for 2-bromo-6-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)benzenethiol?
The canonical SMILES for 2-bromo-6-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)benzenethiol is CC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(-c5cccc(Br)c5S)ccc4c3cc21.
What is the InChIKey of 2-bromo-6-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)benzenethiol?
The InChIKey is KAEWQDFBTHCDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23BrS/c1-33(2)29-12-6-5-10-24(29)28-17-26-22-9-4-3-8-21(22)25-16-19(20-11-7-13-31(34)32(20)35)14-15-23(25)27(26)18-30(28)33/h3-18,35H,1-2H3.
What are the key properties of 2-bromo-6-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)benzenethiol?
2-bromo-6-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)benzenethiol has a molecular weight of 531.52 g/mol, XLogP of 10.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)benzenethiol is sourced from PubChem (CID 118361104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).