13,14,15,16-tetrafluoro-4,9-dihexyl-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene

C26H28F4S2 — CID 86038081

IUPAC13,14,15,16-tetrafluoro-4,9-dihexyl-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene
SMILESCCCCCCc1cc2c3cc(CCCCCC)sc3c3c(F)c(F)c(F)c(F)c3c2s1
InChIInChI=1S/C26H28F4S2/c1-3-5-7-9-11-15-13-17-18-14-16(12-10-8-6-4-2)32-26(18)20-19(25(17)31-15)21(27)23(29)24(30)22(20)28/h13-14H,3-12H2,1-2H3
InChIKeyHCXQLHHSGPYIFC-UHFFFAOYSA-N
MW480.64 g/mol
LogP10.07
Rot. Bonds10

About 13,14,15,16-tetrafluoro-4,9-dihexyl-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene

13,14,15,16-tetrafluoro-4,9-dihexyl-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene (PubChem CID 86038081) has the molecular formula C26H28F4S2 and a molecular weight of 480.64 g/mol. Its IUPAC name is 13,14,15,16-tetrafluoro-4,9-dihexyl-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene.

Molecular Properties

Compound Name13,14,15,16-tetrafluoro-4,9-dihexyl-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene
PubChem CID86038081
Molecular FormulaC26H28F4S2
Molecular Weight480.64 g/mol
Exact Mass480.16
IUPAC Name13,14,15,16-tetrafluoro-4,9-dihexyl-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene
SMILESCCCCCCc1cc2c3cc(CCCCCC)sc3c3c(F)c(F)c(F)c(F)c3c2s1
InChIInChI=1S/C26H28F4S2/c1-3-5-7-9-11-15-13-17-18-14-16(12-10-8-6-4-2)32-26(18)20-19(25(17)31-15)21(27)23(29)24(30)22(20)28/h13-14H,3-12H2,1-2H3
InChIKeyHCXQLHHSGPYIFC-UHFFFAOYSA-N
XLogP10.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 13,14,15,16-tetrafluoro-4,9-dihexyl-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene with MolForge

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Related Compounds

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CID 139204413
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
4,6-dibromo-2-dodecylthieno[2,3-c]thiophene
CID 67499277
4-butyl-11-hexyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
CID 130351831
4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 130376551
7,25-dioctyl-8,10,12,14,16,18,20,22,24-nonathianonacyclo[15.12.0.02,15.03,13.04,11.05,9.019,29.021,28.023,27]nonacosa-1(17),2(15),3(13),4(11),5(9),6,19(29),21(28),23(27),25-decaene
CID 102488907
2,5-dioctylthieno[3,2-b]thiophene
CID 139270896
2-[10-(dicyanomethylidene)-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]propanedinitrile
CID 126552318
4-bromo-2-octylthieno[2,3-c]thiophene-6-carbaldehyde
CID 133083193
9,22-dioctyl-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaene
CID 177492412
3-bromo-5-octylthieno[3,2-b]thiophene
CID 135070013
(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]-2-isocyanoacetonitrile
CID 123285719

Frequently Asked Questions

What is the IUPAC name of 13,14,15,16-tetrafluoro-4,9-dihexyl-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene?
The IUPAC name of 13,14,15,16-tetrafluoro-4,9-dihexyl-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene (CID 86038081) is 13,14,15,16-tetrafluoro-4,9-dihexyl-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene.
What is the SMILES notation for 13,14,15,16-tetrafluoro-4,9-dihexyl-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene?
The canonical SMILES for 13,14,15,16-tetrafluoro-4,9-dihexyl-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene is CCCCCCc1cc2c3cc(CCCCCC)sc3c3c(F)c(F)c(F)c(F)c3c2s1.
What is the InChIKey of 13,14,15,16-tetrafluoro-4,9-dihexyl-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene?
The InChIKey is HCXQLHHSGPYIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4S2/c1-3-5-7-9-11-15-13-17-18-14-16(12-10-8-6-4-2)32-26(18)20-19(25(17)31-15)21(27)23(29)24(30)22(20)28/h13-14H,3-12H2,1-2H3.
What are the key properties of 13,14,15,16-tetrafluoro-4,9-dihexyl-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene?
13,14,15,16-tetrafluoro-4,9-dihexyl-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene has a molecular weight of 480.64 g/mol, XLogP of 10.07, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14,15,16-tetrafluoro-4,9-dihexyl-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene is sourced from PubChem (CID 86038081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).