6-(5-dodecylthiophen-2-yl)-5,9-dithiapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(20),2,4(8),6,10,12,14,16,18-nonaene

C34H36S3 — CID 122204756

IUPAC6-(5-dodecylthiophen-2-yl)-5,9-dithiapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(20),2,4(8),6,10,12,14,16,18-nonaene
SMILESCCCCCCCCCCCCc1ccc(-c2cc3sc4cc5cc6ccccc6cc5cc4c3s2)s1
InChIInChI=1S/C34H36S3/c1-2-3-4-5-6-7-8-9-10-11-16-28-17-18-30(35-28)32-23-33-34(37-32)29-21-26-19-24-14-12-13-15-25(24)20-27(26)22-31(29)36-33/h12-15,17-23H,2-11,16H2,1H3
InChIKeyVNGMNRHJSRZYNH-UHFFFAOYSA-N
MW540.86 g/mol
LogP12.61
Rot. Bonds12

About 6-(5-dodecylthiophen-2-yl)-5,9-dithiapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(20),2,4(8),6,10,12,14,16,18-nonaene

6-(5-dodecylthiophen-2-yl)-5,9-dithiapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(20),2,4(8),6,10,12,14,16,18-nonaene (PubChem CID 122204756) has the molecular formula C34H36S3 and a molecular weight of 540.86 g/mol. Its IUPAC name is 6-(5-dodecylthiophen-2-yl)-5,9-dithiapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(20),2,4(8),6,10,12,14,16,18-nonaene.

Molecular Properties

Compound Name6-(5-dodecylthiophen-2-yl)-5,9-dithiapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(20),2,4(8),6,10,12,14,16,18-nonaene
PubChem CID122204756
Molecular FormulaC34H36S3
Molecular Weight540.86 g/mol
Exact Mass540.20
IUPAC Name6-(5-dodecylthiophen-2-yl)-5,9-dithiapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(20),2,4(8),6,10,12,14,16,18-nonaene
SMILESCCCCCCCCCCCCc1ccc(-c2cc3sc4cc5cc6ccccc6cc5cc4c3s2)s1
InChIInChI=1S/C34H36S3/c1-2-3-4-5-6-7-8-9-10-11-16-28-17-18-30(35-28)32-23-33-34(37-32)29-21-26-19-24-14-12-13-15-25(24)20-27(26)22-31(29)36-33/h12-15,17-23H,2-11,16H2,1H3
InChIKeyVNGMNRHJSRZYNH-UHFFFAOYSA-N
XLogP12.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.86
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 6-(5-dodecylthiophen-2-yl)-5,9-dithiapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(20),2,4(8),6,10,12,14,16,18-nonaene with MolForge

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Related Compounds

4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 86020599
2-hexyl-5-[5-[5-[13-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentacen-6-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 101482940
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-benzothiophene
CID 71418336
4,9-bis(5-dodecylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14,16,18-nonaene
CID 102291101
2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene
CID 59695623
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene
CID 59489217
19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene
CID 58411035
2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 140768442
2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049074
anthracene;dibenzothiophene;nonadecane
CID 87963246

Frequently Asked Questions

What is the IUPAC name of 6-(5-dodecylthiophen-2-yl)-5,9-dithiapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(20),2,4(8),6,10,12,14,16,18-nonaene?
The IUPAC name of 6-(5-dodecylthiophen-2-yl)-5,9-dithiapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(20),2,4(8),6,10,12,14,16,18-nonaene (CID 122204756) is 6-(5-dodecylthiophen-2-yl)-5,9-dithiapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(20),2,4(8),6,10,12,14,16,18-nonaene.
What is the SMILES notation for 6-(5-dodecylthiophen-2-yl)-5,9-dithiapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(20),2,4(8),6,10,12,14,16,18-nonaene?
The canonical SMILES for 6-(5-dodecylthiophen-2-yl)-5,9-dithiapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(20),2,4(8),6,10,12,14,16,18-nonaene is CCCCCCCCCCCCc1ccc(-c2cc3sc4cc5cc6ccccc6cc5cc4c3s2)s1.
What is the InChIKey of 6-(5-dodecylthiophen-2-yl)-5,9-dithiapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(20),2,4(8),6,10,12,14,16,18-nonaene?
The InChIKey is VNGMNRHJSRZYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36S3/c1-2-3-4-5-6-7-8-9-10-11-16-28-17-18-30(35-28)32-23-33-34(37-32)29-21-26-19-24-14-12-13-15-25(24)20-27(26)22-31(29)36-33/h12-15,17-23H,2-11,16H2,1H3.
What are the key properties of 6-(5-dodecylthiophen-2-yl)-5,9-dithiapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(20),2,4(8),6,10,12,14,16,18-nonaene?
6-(5-dodecylthiophen-2-yl)-5,9-dithiapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(20),2,4(8),6,10,12,14,16,18-nonaene has a molecular weight of 540.86 g/mol, XLogP of 12.61, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-dodecylthiophen-2-yl)-5,9-dithiapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(20),2,4(8),6,10,12,14,16,18-nonaene is sourced from PubChem (CID 122204756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).