2-[3-(7-heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triacontanyl)phenyl]dibenzothiophene

C48H58S — CID 140875800

IUPAC2-[3-(7-heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triacontanyl)phenyl]dibenzothiophene
SMILESc1cc(-c2ccc3sc4ccccc4c3c2)cc(C2CCC3C(C2)C2CCCCC2C2CC4C5CCCCC5C5CCCCC5C4CC32)c1
InChIInChI=1S/C48H58S/c1-3-14-35-33(12-1)34-13-2-4-15-36(34)43-28-45-39-22-20-31(25-41(39)37-16-5-6-17-38(37)44(45)27-42(35)43)29-10-9-11-30(24-29)32-21-23-48-46(26-32)40-18-7-8-19-47(40)49-48/h7-11,18-19,21,23-24,26,31,33-39,41-45H,1-6,12-17,20,22,25,27-28H2
InChIKeyZGRPMVXMKYMMKF-UHFFFAOYSA-N
MW667.06 g/mol
LogP13.93
Rot. Bonds2

About 2-[3-(7-heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triacontanyl)phenyl]dibenzothiophene

2-[3-(7-heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triacontanyl)phenyl]dibenzothiophene (PubChem CID 140875800) has the molecular formula C48H58S and a molecular weight of 667.06 g/mol. Its IUPAC name is 2-[3-(7-heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triacontanyl)phenyl]dibenzothiophene.

Molecular Properties

Compound Name2-[3-(7-heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triacontanyl)phenyl]dibenzothiophene
PubChem CID140875800
Molecular FormulaC48H58S
Molecular Weight667.06 g/mol
Exact Mass666.43
IUPAC Name2-[3-(7-heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triacontanyl)phenyl]dibenzothiophene
SMILESc1cc(-c2ccc3sc4ccccc4c3c2)cc(C2CCC3C(C2)C2CCCCC2C2CC4C5CCCCC5C5CCCCC5C4CC32)c1
InChIInChI=1S/C48H58S/c1-3-14-35-33(12-1)34-13-2-4-15-36(34)43-28-45-39-22-20-31(25-41(39)37-16-5-6-17-38(37)44(45)27-42(35)43)29-10-9-11-30(24-29)32-21-23-48-46(26-32)40-18-7-8-19-47(40)49-48/h7-11,18-19,21,23-24,26,31,33-39,41-45H,1-6,12-17,20,22,25,27-28H2
InChIKeyZGRPMVXMKYMMKF-UHFFFAOYSA-N
XLogP13.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.06
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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-cyclohexyldibenzothiophene
CID 154097064
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288
2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
CID 118490703
2-[10-[3-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 153438373
2-[4-(3-fluorophenyl)phenyl]dibenzothiophene
CID 170397972
2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene
CID 59745938
2-(40-tetradecacyclo[42.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.038,43.046,59.047,52.053,58]hexaconta-1(44),2(19),3,5,7,9,11,13,15,17,20(37),21,23,25,27,29,31,33,35,38(43),39,41,45,47,49,51,53,55,57,59-triacontaenyl)dibenzothiophene
CID 134429068
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261318
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CID 163871396
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Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triacontanyl)phenyl]dibenzothiophene?
The IUPAC name of 2-[3-(7-heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triacontanyl)phenyl]dibenzothiophene (CID 140875800) is 2-[3-(7-heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triacontanyl)phenyl]dibenzothiophene.
What is the SMILES notation for 2-[3-(7-heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triacontanyl)phenyl]dibenzothiophene?
The canonical SMILES for 2-[3-(7-heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triacontanyl)phenyl]dibenzothiophene is c1cc(-c2ccc3sc4ccccc4c3c2)cc(C2CCC3C(C2)C2CCCCC2C2CC4C5CCCCC5C5CCCCC5C4CC32)c1.
What is the InChIKey of 2-[3-(7-heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triacontanyl)phenyl]dibenzothiophene?
The InChIKey is ZGRPMVXMKYMMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58S/c1-3-14-35-33(12-1)34-13-2-4-15-36(34)43-28-45-39-22-20-31(25-41(39)37-16-5-6-17-38(37)44(45)27-42(35)43)29-10-9-11-30(24-29)32-21-23-48-46(26-32)40-18-7-8-19-47(40)49-48/h7-11,18-19,21,23-24,26,31,33-39,41-45H,1-6,12-17,20,22,25,27-28H2.
What are the key properties of 2-[3-(7-heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triacontanyl)phenyl]dibenzothiophene?
2-[3-(7-heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triacontanyl)phenyl]dibenzothiophene has a molecular weight of 667.06 g/mol, XLogP of 13.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triacontanyl)phenyl]dibenzothiophene is sourced from PubChem (CID 140875800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).