16,17-difluoro-4,9-dipentyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene

C26H26F2N2S2 — CID 139204413

IUPAC16,17-difluoro-4,9-dipentyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene
SMILESCCCCCc1cc2c3nc4cc(F)c(F)cc4nc3c3cc(CCCCC)sc3c2s1
InChIInChI=1S/C26H26F2N2S2/c1-3-5-7-9-15-11-17-23-24(30-22-14-20(28)19(27)13-21(22)29-23)18-12-16(10-8-6-4-2)32-26(18)25(17)31-15/h11-14H,3-10H2,1-2H3
InChIKeyKAFWRVSEMYOQAV-UHFFFAOYSA-N
MW468.64 g/mol
LogP8.96
Rot. Bonds8

About 16,17-difluoro-4,9-dipentyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene

16,17-difluoro-4,9-dipentyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene (PubChem CID 139204413) has the molecular formula C26H26F2N2S2 and a molecular weight of 468.64 g/mol. Its IUPAC name is 16,17-difluoro-4,9-dipentyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene.

Molecular Properties

Compound Name16,17-difluoro-4,9-dipentyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene
PubChem CID139204413
Molecular FormulaC26H26F2N2S2
Molecular Weight468.64 g/mol
Exact Mass468.15
IUPAC Name16,17-difluoro-4,9-dipentyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene
SMILESCCCCCc1cc2c3nc4cc(F)c(F)cc4nc3c3cc(CCCCC)sc3c2s1
InChIInChI=1S/C26H26F2N2S2/c1-3-5-7-9-15-11-17-23-24(30-22-14-20(28)19(27)13-21(22)29-23)18-12-16(10-8-6-4-2)32-26(18)25(17)31-15/h11-14H,3-10H2,1-2H3
InChIKeyKAFWRVSEMYOQAV-UHFFFAOYSA-N
XLogP8.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16,17-difluoro-4,9-dipentyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene with MolForge

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Related Compounds

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CID 86038081
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
4,6-dibromo-2-dodecylthieno[2,3-c]thiophene
CID 67499277
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
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
6,15-dipentyl-3,5,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),6,10,13(17),15-heptaene
CID 130310847
6,17-dioctyl-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 70836998
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CID 126552318
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
2,5-dioctylthieno[3,2-b]thiophene
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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
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Frequently Asked Questions

What is the IUPAC name of 16,17-difluoro-4,9-dipentyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene?
The IUPAC name of 16,17-difluoro-4,9-dipentyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene (CID 139204413) is 16,17-difluoro-4,9-dipentyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene.
What is the SMILES notation for 16,17-difluoro-4,9-dipentyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene?
The canonical SMILES for 16,17-difluoro-4,9-dipentyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene is CCCCCc1cc2c3nc4cc(F)c(F)cc4nc3c3cc(CCCCC)sc3c2s1.
What is the InChIKey of 16,17-difluoro-4,9-dipentyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene?
The InChIKey is KAFWRVSEMYOQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2S2/c1-3-5-7-9-15-11-17-23-24(30-22-14-20(28)19(27)13-21(22)29-23)18-12-16(10-8-6-4-2)32-26(18)25(17)31-15/h11-14H,3-10H2,1-2H3.
What are the key properties of 16,17-difluoro-4,9-dipentyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene?
16,17-difluoro-4,9-dipentyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene has a molecular weight of 468.64 g/mol, XLogP of 8.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-difluoro-4,9-dipentyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene is sourced from PubChem (CID 139204413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).