3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene

C26H14S2 — CID 149009096

IUPAC3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
SMILESc1ccc2c(c1)sc1c3sc4ccccc4c4cccc(c5cccc2c51)c43
InChIInChI=1S/C26H14S2/c1-3-13-21-15(7-1)17-9-5-11-19-20-12-6-10-18-16-8-2-4-14-22(16)28-26(24(18)20)25(27-21)23(17)19/h1-14H
InChIKeyQBEFZQNPKMAQJF-UHFFFAOYSA-N
MW390.53 g/mol
LogP8.73
Rot. Bonds

About 3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene

3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene (PubChem CID 149009096) has the molecular formula C26H14S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene.

Molecular Properties

Compound Name3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
PubChem CID149009096
Molecular FormulaC26H14S2
Molecular Weight390.53 g/mol
Exact Mass390.05
IUPAC Name3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
SMILESc1ccc2c(c1)sc1c3sc4ccccc4c4cccc(c5cccc2c51)c43
InChIInChI=1S/C26H14S2/c1-3-13-21-15(7-1)17-9-5-11-19-20-12-6-10-18-16-8-2-4-14-22(16)28-26(24(18)20)25(27-21)23(17)19/h1-14H
InChIKeyQBEFZQNPKMAQJF-UHFFFAOYSA-N
XLogP8.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene with MolForge

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Related Compounds

4,12,19,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,10.017,28.018,26.020,25]triaconta-1(16),2(13),3(11),5,7,9,14,17(28),18(26),20,22,24,29-tridecaene
CID 135033615
dibenzothiophene;methane
CID 162233710
9,11,20,22-tetrathiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3,5,7,13(21),14,16,18-nonaene
CID 102289463
tetra(dibenzothiophen-4-yl)-λ4-sulfane
CID 134590724
bis(dibenzothiophene);ethane
CID 143921746
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
1-methyldibenzothiophene
CID 23839
dibenzothiophene;formaldehyde
CID 20556925
di(dibenzothiophen-4-yl)borinic acid
CID 73387203
CID 70969362
CID 70969362
N,N-diphenyl-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine
CID 130464973
5-[10-(3-phenylphenyl)anthracen-9-yl]-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene
CID 147541455

Frequently Asked Questions

What is the IUPAC name of 3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene?
The IUPAC name of 3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene (CID 149009096) is 3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene.
What is the SMILES notation for 3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene?
The canonical SMILES for 3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene is c1ccc2c(c1)sc1c3sc4ccccc4c4cccc(c5cccc2c51)c43.
What is the InChIKey of 3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene?
The InChIKey is QBEFZQNPKMAQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14S2/c1-3-13-21-15(7-1)17-9-5-11-19-20-12-6-10-18-16-8-2-4-14-22(16)28-26(24(18)20)25(27-21)23(17)19/h1-14H.
What are the key properties of 3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene?
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene has a molecular weight of 390.53 g/mol, XLogP of 8.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene is sourced from PubChem (CID 149009096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).