5-[2-(4-heptylphenyl)ethyl]-6,15-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),4,8,12(16),13,17-octaene

C31H30S2 — CID 168727396

IUPAC5-[2-(4-heptylphenyl)ethyl]-6,15-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),4,8,12(16),13,17-octaene
SMILESCCCCCCCc1ccc(CCc2cc3c4c(ccc3s2)-c2c-4ccc3sccc23)cc1
InChIInChI=1S/C31H30S2/c1-2-3-4-5-6-7-21-8-10-22(11-9-21)12-13-23-20-27-29(33-23)17-15-26-30-24-18-19-32-28(24)16-14-25(30)31(26)27/h8-11,14-20H,2-7,12-13H2,1H3
InChIKeyCEJRVUSIMSOAFT-UHFFFAOYSA-N
MW466.72 g/mol
LogP10.06
Rot. Bonds9

About 5-[2-(4-heptylphenyl)ethyl]-6,15-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),4,8,12(16),13,17-octaene

5-[2-(4-heptylphenyl)ethyl]-6,15-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),4,8,12(16),13,17-octaene (PubChem CID 168727396) has the molecular formula C31H30S2 and a molecular weight of 466.72 g/mol. Its IUPAC name is 5-[2-(4-heptylphenyl)ethyl]-6,15-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),4,8,12(16),13,17-octaene.

Molecular Properties

Compound Name5-[2-(4-heptylphenyl)ethyl]-6,15-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),4,8,12(16),13,17-octaene
PubChem CID168727396
Molecular FormulaC31H30S2
Molecular Weight466.72 g/mol
Exact Mass466.18
IUPAC Name5-[2-(4-heptylphenyl)ethyl]-6,15-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),4,8,12(16),13,17-octaene
SMILESCCCCCCCc1ccc(CCc2cc3c4c(ccc3s2)-c2c-4ccc3sccc23)cc1
InChIInChI=1S/C31H30S2/c1-2-3-4-5-6-7-21-8-10-22(11-9-21)12-13-23-20-27-29(33-23)17-15-26-30-24-18-19-32-28(24)16-14-25(30)31(26)27/h8-11,14-20H,2-7,12-13H2,1H3
InChIKeyCEJRVUSIMSOAFT-UHFFFAOYSA-N
XLogP10.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.72
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[2-(4-heptylphenyl)ethyl]-6,15-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),4,8,12(16),13,17-octaene with MolForge

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Related Compounds

6-[2-(4-butylphenyl)ethyl]-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),5,9,11,14(18),15,19-nonaene
CID 168727248
7-nonyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58410769
5,14-bis[2-(4-butylphenyl)ethyl]-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene
CID 168727261
6-[2-(4-pentylphenyl)ethyl]-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,9,12,14(18),16,19-nonaene
CID 168727315
7-ethyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58411414
17-[2-(4-decylphenyl)ethynyl]-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene
CID 89116997
7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole
CID 153456412
4-decyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
CID 130351854
2,5-dioctylthieno[3,2-b]thiophene
CID 139270896
1-butyl-4-nonylbenzene
CID 59545302
6,15-bis[2-(4-butylphenyl)ethyl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 168727289
6,17-bis[2-(4-butylphenyl)ethyl]-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
CID 168727277

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-heptylphenyl)ethyl]-6,15-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),4,8,12(16),13,17-octaene?
The IUPAC name of 5-[2-(4-heptylphenyl)ethyl]-6,15-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),4,8,12(16),13,17-octaene (CID 168727396) is 5-[2-(4-heptylphenyl)ethyl]-6,15-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),4,8,12(16),13,17-octaene.
What is the SMILES notation for 5-[2-(4-heptylphenyl)ethyl]-6,15-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),4,8,12(16),13,17-octaene?
The canonical SMILES for 5-[2-(4-heptylphenyl)ethyl]-6,15-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),4,8,12(16),13,17-octaene is CCCCCCCc1ccc(CCc2cc3c4c(ccc3s2)-c2c-4ccc3sccc23)cc1.
What is the InChIKey of 5-[2-(4-heptylphenyl)ethyl]-6,15-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),4,8,12(16),13,17-octaene?
The InChIKey is CEJRVUSIMSOAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30S2/c1-2-3-4-5-6-7-21-8-10-22(11-9-21)12-13-23-20-27-29(33-23)17-15-26-30-24-18-19-32-28(24)16-14-25(30)31(26)27/h8-11,14-20H,2-7,12-13H2,1H3.
What are the key properties of 5-[2-(4-heptylphenyl)ethyl]-6,15-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),4,8,12(16),13,17-octaene?
5-[2-(4-heptylphenyl)ethyl]-6,15-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),4,8,12(16),13,17-octaene has a molecular weight of 466.72 g/mol, XLogP of 10.06, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-heptylphenyl)ethyl]-6,15-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),4,8,12(16),13,17-octaene is sourced from PubChem (CID 168727396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).