14-phenyl-4-propyl-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene

C25H18S2 — CID 176887448

IUPAC14-phenyl-4-propyl-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene
SMILESCCCc1cc2c(s1)c1c(c3ccsc32)=c2c(-c3ccccc3)cccc2=1
InChIInChI=1S/C25H18S2/c1-2-7-16-14-20-24-19(12-13-26-24)22-21-17(15-8-4-3-5-9-15)10-6-11-18(21)23(22)25(20)27-16/h3-6,8-14H,2,7H2,1H3
InChIKeyLHYIWHAFJWJHTJ-UHFFFAOYSA-N
MW382.55 g/mol
LogP7.62
Rot. Bonds3

About 14-phenyl-4-propyl-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene

14-phenyl-4-propyl-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene (PubChem CID 176887448) has the molecular formula C25H18S2 and a molecular weight of 382.55 g/mol. Its IUPAC name is 14-phenyl-4-propyl-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene.

Molecular Properties

Compound Name14-phenyl-4-propyl-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene
PubChem CID176887448
Molecular FormulaC25H18S2
Molecular Weight382.55 g/mol
Exact Mass382.08
IUPAC Name14-phenyl-4-propyl-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene
SMILESCCCc1cc2c(s1)c1c(c3ccsc32)=c2c(-c3ccccc3)cccc2=1
InChIInChI=1S/C25H18S2/c1-2-7-16-14-20-24-19(12-13-26-24)22-21-17(15-8-4-3-5-9-15)10-6-11-18(21)23(22)25(20)27-16/h3-6,8-14H,2,7H2,1H3
InChIKeyLHYIWHAFJWJHTJ-UHFFFAOYSA-N
XLogP7.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 14-phenyl-4-propyl-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene with MolForge

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Related Compounds

4-ethyl-14-(2-phenylethyl)-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene
CID 176887456
5-[2-(3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaen-4-yl)ethyl]-2,3-dihydro-1-benzofuran
CID 176887451
2-decyl-7-phenyl-1-benzothiophene
CID 155339155
4,9,15,20-tetrapropyl-3,10,14,21-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1,4,6,8,11,13(17),15,18(22),19-nonaene
CID 177402898
cyclohepta[e][1]benzothiol-4-one
CID 154183474
N-ethyl-N-[(7-phenyl-1-benzothiophen-4-yl)methyl]ethanamine
CID 15475174
(4-phenyl-5-propylthiophen-2-yl)methanol
CID 58438968
1-propylazulene
CID 10397225
4,5-diphenylthieno[3,2-g][1]benzothiole
CID 68617982
azuleno[1,2-b]thiophene
CID 5257479
CID 87398746
CID 87398746
5-propyl-3-pyridin-2-ylthiophen-2-amine
CID 60988143

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-4-propyl-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene?
The IUPAC name of 14-phenyl-4-propyl-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene (CID 176887448) is 14-phenyl-4-propyl-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene.
What is the SMILES notation for 14-phenyl-4-propyl-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene?
The canonical SMILES for 14-phenyl-4-propyl-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene is CCCc1cc2c(s1)c1c(c3ccsc32)=c2c(-c3ccccc3)cccc2=1.
What is the InChIKey of 14-phenyl-4-propyl-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene?
The InChIKey is LHYIWHAFJWJHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18S2/c1-2-7-16-14-20-24-19(12-13-26-24)22-21-17(15-8-4-3-5-9-15)10-6-11-18(21)23(22)25(20)27-16/h3-6,8-14H,2,7H2,1H3.
What are the key properties of 14-phenyl-4-propyl-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene?
14-phenyl-4-propyl-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene has a molecular weight of 382.55 g/mol, XLogP of 7.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-phenyl-4-propyl-3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaene is sourced from PubChem (CID 176887448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).