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

C52H60S — CID 140875829

IUPAC10-[3-(7-heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triacontanyl)phenyl]naphtho[1,2-b][1]benzothiole
SMILESc1cc(-c2cccc3c2sc2c4ccccc4ccc32)cc(C2CCC3C(C2)C2CCCCC2C2CC4C5CCCCC5C5CCCCC5C4CC32)c1
InChIInChI=1S/C52H60S/c1-2-14-35-31(11-1)23-26-45-44-22-10-21-36(52(44)53-51(35)45)34-13-9-12-32(27-34)33-24-25-43-46(28-33)41-19-7-8-20-42(41)49-29-47-39-17-5-3-15-37(39)38-16-4-6-18-40(38)48(47)30-50(43)49/h1-2,9-14,21-23,26-27,33,37-43,46-50H,3-8,15-20,24-25,28-30H2
InChIKeyNCOAJYOJHZBUHN-UHFFFAOYSA-N
MW717.12 g/mol
LogP15.08
Rot. Bonds2

About 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

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 (PubChem CID 140875829) has the molecular formula C52H60S and a molecular weight of 717.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[3-(7-heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triacontanyl)phenyl]naphtho[1,2-b][1]benzothiole
PubChem CID140875829
Molecular FormulaC52H60S
Molecular Weight717.12 g/mol
Exact Mass716.44
IUPAC Name10-[3-(7-heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triacontanyl)phenyl]naphtho[1,2-b][1]benzothiole
SMILESc1cc(-c2cccc3c2sc2c4ccccc4ccc32)cc(C2CCC3C(C2)C2CCCCC2C2CC4C5CCCCC5C5CCCCC5C4CC32)c1
InChIInChI=1S/C52H60S/c1-2-14-35-31(11-1)23-26-45-44-22-10-21-36(52(44)53-51(35)45)34-13-9-12-32(27-34)33-24-25-43-46(28-33)41-19-7-8-20-42(41)49-29-47-39-17-5-3-15-37(39)38-16-4-6-18-40(38)48(47)30-50(43)49/h1-2,9-14,21-23,26-27,33,37-43,46-50H,3-8,15-20,24-25,28-30H2
InChIKeyNCOAJYOJHZBUHN-UHFFFAOYSA-N
XLogP15.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.12
LogP ≤ 515.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 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 with MolForge

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Related Compounds

2-[3-(7-heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triacontanyl)phenyl]dibenzothiophene
CID 140875800
4-(4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosanyl)-6-phenyldibenzothiophene
CID 140875787
10-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122425736
3-[4-[6-(3-cyclohexylphenyl)dibenzothiophen-4-yl]phenyl]pyridine
CID 171761271
10-(3-bromo-5-phenylphenyl)naphtho[1,2-b][1]benzothiole
CID 118616658
10-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122426221
2-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-4H-quinazolin-3-ide
CID 142294261
2-dibenzothiophen-4-yl-6-(4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosanyl)pyridine
CID 140875796
10-[4-(4-bromophenyl)phenyl]naphtho[1,2-b][1]benzothiole
CID 118616636
10-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122426637
9-dibenzothiophen-4-yl-3-(4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosanyl)carbazole
CID 140875802
2,7-dicyclopentyl-9-[2-(3-dibenzothiophen-4-ylphenyl)phenyl]carbazole
CID 166037441

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cc(-c2cccc3c2sc2c4ccccc4ccc32)cc(C2CCC3C(C2)C2CCCCC2C2CC4C5CCCCC5C5CCCCC5C4CC32)c1.
What is the InChIKey of 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?
The InChIKey is NCOAJYOJHZBUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60S/c1-2-14-35-31(11-1)23-26-45-44-22-10-21-36(52(44)53-51(35)45)34-13-9-12-32(27-34)33-24-25-43-46(28-33)41-19-7-8-20-42(41)49-29-47-39-17-5-3-15-37(39)38-16-4-6-18-40(38)48(47)30-50(43)49/h1-2,9-14,21-23,26-27,33,37-43,46-50H,3-8,15-20,24-25,28-30H2.
What are the key properties of 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?
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 has a molecular weight of 717.12 g/mol, XLogP of 15.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140875829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).