9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene

C48H70S2 — CID 86718299

IUPAC9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
SMILESCCCCCCCCC(C=C1c2cc3c(cc2-c2sccc21)C(=CC(CCCCCC)CCCCCCCC)c1ccsc1-3)CCCCCC
InChIInChI=1S/C48H70S2/c1-5-9-13-17-19-23-27-37(25-21-15-11-7-3)33-41-39-29-31-49-47(39)45-36-44-42(40-30-32-50-48(40)46(44)35-43(41)45)34-38(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-38H,5-28H2,1-4H3
InChIKeyLHJVBNDOYKNWHP-UHFFFAOYSA-N
MW711.22 g/mol
LogP17.31
Rot. Bonds26

About 9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene

9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene (PubChem CID 86718299) has the molecular formula C48H70S2 and a molecular weight of 711.22 g/mol. Its IUPAC name is 9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene.

Molecular Properties

Compound Name9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
PubChem CID86718299
Molecular FormulaC48H70S2
Molecular Weight711.22 g/mol
Exact Mass710.49
IUPAC Name9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
SMILESCCCCCCCCC(C=C1c2cc3c(cc2-c2sccc21)C(=CC(CCCCCC)CCCCCCCC)c1ccsc1-3)CCCCCC
InChIInChI=1S/C48H70S2/c1-5-9-13-17-19-23-27-37(25-21-15-11-7-3)33-41-39-29-31-49-47(39)45-36-44-42(40-30-32-50-48(40)46(44)35-43(41)45)34-38(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-38H,5-28H2,1-4H3
InChIKeyLHJVBNDOYKNWHP-UHFFFAOYSA-N
XLogP17.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.22
LogP ≤ 517.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene with MolForge

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Related Compounds

6,15-dibromo-9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
CID 86718301
(9E,20E)-9,20-di(hexadecylidene)-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1,3(10),4(8),6,11,13,15(19),17,21-nonaene
CID 129228261
1-thiophen-2-ylundecan-1-amine
CID 63414388
1-thiophen-2-yloctan-1-amine
CID 22115201
[4-hexyl-5-[2-[2-(3-hexyl-5-trimethylstannylthiophen-2-yl)thiophen-3-yl]thiophen-3-yl]thiophen-2-yl]-trimethylstannane
CID 67416525
3-hexoxy-2-[3-(3-hexoxythiophen-2-yl)azulen-1-yl]thiophene
CID 86064294
9,18-bis[bis[(4-hexylphenyl)sulfanyl]methylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 146186660
1-(3-ethylthiophen-2-yl)hexan-1-amine
CID 115837119
1-(3-chlorothiophen-2-yl)heptan-1-amine
CID 114752614
1-(3-bromothiophen-2-yl)tridecan-1-amine
CID 115846566
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CID 65427153
2-(2-hexyldecyl)-5-(2-thiophen-2-ylthiophen-3-yl)thiophene
CID 132553170

Frequently Asked Questions

What is the IUPAC name of 9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?
The IUPAC name of 9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene (CID 86718299) is 9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene.
What is the SMILES notation for 9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?
The canonical SMILES for 9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene is CCCCCCCCC(C=C1c2cc3c(cc2-c2sccc21)C(=CC(CCCCCC)CCCCCCCC)c1ccsc1-3)CCCCCC.
What is the InChIKey of 9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?
The InChIKey is LHJVBNDOYKNWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H70S2/c1-5-9-13-17-19-23-27-37(25-21-15-11-7-3)33-41-39-29-31-49-47(39)45-36-44-42(40-30-32-50-48(40)46(44)35-43(41)45)34-38(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-38H,5-28H2,1-4H3.
What are the key properties of 9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?
9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene has a molecular weight of 711.22 g/mol, XLogP of 17.31, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18-bis(2-hexyldecylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene is sourced from PubChem (CID 86718299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).