4,9-dibutyl-16,17-difluoro-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

C24H22F2N2S2 — CID 139204412

IUPAC4,9-dibutyl-16,17-difluoro-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
SMILESCCCCc1cc2c3nc4cc(F)c(F)cc4nc3c3cc(CCCC)sc3c2s1
InChIInChI=1S/C24H22F2N2S2/c1-3-5-7-13-9-15-21-22(28-20-12-18(26)17(25)11-19(20)27-21)16-10-14(8-6-4-2)30-24(16)23(15)29-13/h9-12H,3-8H2,1-2H3
InChIKeyCZNLRSVOWDZWHF-UHFFFAOYSA-N
MW440.58 g/mol
LogP8.18
Rot. Bonds6

About 4,9-dibutyl-16,17-difluoro-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

4,9-dibutyl-16,17-difluoro-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 139204412) has the molecular formula C24H22F2N2S2 and a molecular weight of 440.58 g/mol. Its IUPAC name is 4,9-dibutyl-16,17-difluoro-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 Name4,9-dibutyl-16,17-difluoro-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 CID139204412
Molecular FormulaC24H22F2N2S2
Molecular Weight440.58 g/mol
Exact Mass440.12
IUPAC Name4,9-dibutyl-16,17-difluoro-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
SMILESCCCCc1cc2c3nc4cc(F)c(F)cc4nc3c3cc(CCCC)sc3c2s1
InChIInChI=1S/C24H22F2N2S2/c1-3-5-7-13-9-15-21-22(28-20-12-18(26)17(25)11-19(20)27-21)16-10-14(8-6-4-2)30-24(16)23(15)29-13/h9-12H,3-8H2,1-2H3
InChIKeyCZNLRSVOWDZWHF-UHFFFAOYSA-N
XLogP8.18
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,9-dibutyl-16,17-difluoro-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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Frequently Asked Questions

What is the IUPAC name of 4,9-dibutyl-16,17-difluoro-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 4,9-dibutyl-16,17-difluoro-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 139204412) is 4,9-dibutyl-16,17-difluoro-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 4,9-dibutyl-16,17-difluoro-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 4,9-dibutyl-16,17-difluoro-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 CCCCc1cc2c3nc4cc(F)c(F)cc4nc3c3cc(CCCC)sc3c2s1.
What is the InChIKey of 4,9-dibutyl-16,17-difluoro-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 CZNLRSVOWDZWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2S2/c1-3-5-7-13-9-15-21-22(28-20-12-18(26)17(25)11-19(20)27-21)16-10-14(8-6-4-2)30-24(16)23(15)29-13/h9-12H,3-8H2,1-2H3.
What are the key properties of 4,9-dibutyl-16,17-difluoro-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?
4,9-dibutyl-16,17-difluoro-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 440.58 g/mol, XLogP of 8.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dibutyl-16,17-difluoro-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 139204412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).