7,16-dibutoxy-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene

C26H26O2S2 — CID 118651531

IUPAC7,16-dibutoxy-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
SMILESCCCCOc1cc2c(ccc3c2ccc2c4cc(OCCCC)sc4ccc23)s1
InChIInChI=1S/C26H26O2S2/c1-3-5-13-27-25-15-21-19-7-8-20-18(17(19)9-11-23(21)29-25)10-12-24-22(20)16-26(30-24)28-14-6-4-2/h7-12,15-16H,3-6,13-14H2,1-2H3
InChIKeyVBLGJCGEUIDKGO-UHFFFAOYSA-N
MW434.63 g/mol
LogP8.78
Rot. Bonds8

About 7,16-dibutoxy-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene

7,16-dibutoxy-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene (PubChem CID 118651531) has the molecular formula C26H26O2S2 and a molecular weight of 434.63 g/mol. Its IUPAC name is 7,16-dibutoxy-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene.

Molecular Properties

Compound Name7,16-dibutoxy-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
PubChem CID118651531
Molecular FormulaC26H26O2S2
Molecular Weight434.63 g/mol
Exact Mass434.14
IUPAC Name7,16-dibutoxy-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
SMILESCCCCOc1cc2c(ccc3c2ccc2c4cc(OCCCC)sc4ccc23)s1
InChIInChI=1S/C26H26O2S2/c1-3-5-13-27-25-15-21-19-7-8-20-18(17(19)9-11-23(21)29-25)10-12-24-22(20)16-26(30-24)28-14-6-4-2/h7-12,15-16H,3-6,13-14H2,1-2H3
InChIKeyVBLGJCGEUIDKGO-UHFFFAOYSA-N
XLogP8.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.63
LogP ≤ 58.78
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_3', 'substructure': 'N/A'}

Analyze 7,16-dibutoxy-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene with MolForge

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Related Compounds

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CID 141427401
5-chloro-2-ethoxy-4-methyl-1-benzothiophene
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5-bromo-2-ethoxy-1-benzothiophene-4-thiol
CID 130866367
4-bromo-2-ethoxy-1-benzothiophen-5-amine
CID 131031143
N-[2-[8-[2-(dipropylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]-N-propylpropan-1-amine
CID 67163885
2,7-bis[(E)-oct-1-enyl]-[1]benzothiolo[5,4-e][1]benzothiole
CID 132521162
5-butoxy-3-chloro-1-benzothiophene-2-carboxylic acid
CID 84750761
3,6,9,10-tetrabutoxyphenanthrene
CID 58825721
3-[7-[3-(dimethylamino)propoxy]dibenzothiophen-2-yl]oxy-N,N-dimethylpropan-1-amine
CID 67164998
2-butoxy-5-methoxy-1-benzothiophene-3-carbonitrile
CID 102585380
2-ethoxy-8-methoxydibenzothiophene
CID 172565133
2,5-dipropoxythiophene
CID 18915039

Frequently Asked Questions

What is the IUPAC name of 7,16-dibutoxy-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene?
The IUPAC name of 7,16-dibutoxy-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene (CID 118651531) is 7,16-dibutoxy-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene.
What is the SMILES notation for 7,16-dibutoxy-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene?
The canonical SMILES for 7,16-dibutoxy-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene is CCCCOc1cc2c(ccc3c2ccc2c4cc(OCCCC)sc4ccc23)s1.
What is the InChIKey of 7,16-dibutoxy-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene?
The InChIKey is VBLGJCGEUIDKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O2S2/c1-3-5-13-27-25-15-21-19-7-8-20-18(17(19)9-11-23(21)29-25)10-12-24-22(20)16-26(30-24)28-14-6-4-2/h7-12,15-16H,3-6,13-14H2,1-2H3.
What are the key properties of 7,16-dibutoxy-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene?
7,16-dibutoxy-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene has a molecular weight of 434.63 g/mol, XLogP of 8.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16-dibutoxy-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene is sourced from PubChem (CID 118651531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).