4-(4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosanyl)-6-phenyldibenzothiophene

C42H48S — CID 140875787

IUPAC4-(4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosanyl)-6-phenyldibenzothiophene
SMILESc1ccc(-c2cccc3c2sc2c(C4CCC5C(C4)C4CCCC6C7CCCCC7C7CCCC5C7C64)cccc23)cc1
InChIInChI=1S/C42H48S/c1-2-10-25(11-3-1)27-14-6-20-36-37-21-7-15-28(42(37)43-41(27)36)26-22-23-31-34-18-8-16-32-29-12-4-5-13-30(29)33-17-9-19-35(38(31)24-26)40(33)39(32)34/h1-3,6-7,10-11,14-15,20-21,26,29-35,38-40H,4-5,8-9,12-13,16-19,22-24H2
InChIKeyPDWBYQWCLVPLTI-UHFFFAOYSA-N
MW584.91 g/mol
LogP12.12
Rot. Bonds2

About 4-(4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosanyl)-6-phenyldibenzothiophene

4-(4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosanyl)-6-phenyldibenzothiophene (PubChem CID 140875787) has the molecular formula C42H48S and a molecular weight of 584.91 g/mol. Its IUPAC name is 4-(4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosanyl)-6-phenyldibenzothiophene.

Molecular Properties

Compound Name4-(4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosanyl)-6-phenyldibenzothiophene
PubChem CID140875787
Molecular FormulaC42H48S
Molecular Weight584.91 g/mol
Exact Mass584.35
IUPAC Name4-(4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosanyl)-6-phenyldibenzothiophene
SMILESc1ccc(-c2cccc3c2sc2c(C4CCC5C(C4)C4CCCC6C7CCCCC7C7CCCC5C7C64)cccc23)cc1
InChIInChI=1S/C42H48S/c1-2-10-25(11-3-1)27-14-6-20-36-37-21-7-15-28(42(37)43-41(27)36)26-22-23-31-34-18-8-16-32-29-12-4-5-13-30(29)33-17-9-19-35(38(31)24-26)40(33)39(32)34/h1-3,6-7,10-11,14-15,20-21,26,29-35,38-40H,4-5,8-9,12-13,16-19,22-24H2
InChIKeyPDWBYQWCLVPLTI-UHFFFAOYSA-N
XLogP12.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.91
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-(4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosanyl)-6-phenyldibenzothiophene with MolForge

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Related Compounds

10-[3-(7-heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triacontanyl)phenyl]naphtho[1,2-b][1]benzothiole
CID 140875829
2-dibenzothiophen-4-yl-6-(4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosanyl)pyridine
CID 140875796
8-(4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosanyl)naphtho[2,1-b][1]benzofuran
CID 140875816
9-dibenzothiophen-4-yl-3-(4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosanyl)carbazole
CID 140875802
4-cyclopropyldibenzothiophene
CID 54752889
9,14,19,23-tetrakis(2-phenylphenyl)heptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosane
CID 91472155
2-[3-(7-heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triacontanyl)phenyl]dibenzothiophene
CID 140875800
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-2-phenylaniline
CID 170296118
17-(2-phenylphenyl)-24-(3-phenylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriacontane
CID 91162620
4-[2-(4-phenylphenyl)phenyl]-6-triphenylen-2-yldibenzothiophene
CID 118349952
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
17-phenyl-24-(2-phenylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriacontane
CID 90832603

Frequently Asked Questions

What is the IUPAC name of 4-(4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosanyl)-6-phenyldibenzothiophene?
The IUPAC name of 4-(4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosanyl)-6-phenyldibenzothiophene (CID 140875787) is 4-(4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosanyl)-6-phenyldibenzothiophene.
What is the SMILES notation for 4-(4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosanyl)-6-phenyldibenzothiophene?
The canonical SMILES for 4-(4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosanyl)-6-phenyldibenzothiophene is c1ccc(-c2cccc3c2sc2c(C4CCC5C(C4)C4CCCC6C7CCCCC7C7CCCC5C7C64)cccc23)cc1.
What is the InChIKey of 4-(4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosanyl)-6-phenyldibenzothiophene?
The InChIKey is PDWBYQWCLVPLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48S/c1-2-10-25(11-3-1)27-14-6-20-36-37-21-7-15-28(42(37)43-41(27)36)26-22-23-31-34-18-8-16-32-29-12-4-5-13-30(29)33-17-9-19-35(38(31)24-26)40(33)39(32)34/h1-3,6-7,10-11,14-15,20-21,26,29-35,38-40H,4-5,8-9,12-13,16-19,22-24H2.
What are the key properties of 4-(4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosanyl)-6-phenyldibenzothiophene?
4-(4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosanyl)-6-phenyldibenzothiophene has a molecular weight of 584.91 g/mol, XLogP of 12.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosanyl)-6-phenyldibenzothiophene is sourced from PubChem (CID 140875787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).