12,14-dithiahexacyclo[11.11.0.02,11.04,9.015,24.017,22]tetracosa-1(13),2,4,6,8,10,15,17,19,21,23-undecaene

C22H12S2 — CID 102138832

IUPAC12,14-dithiahexacyclo[11.11.0.02,11.04,9.015,24.017,22]tetracosa-1(13),2,4,6,8,10,15,17,19,21,23-undecaene
SMILESc1ccc2cc3c(cc2c1)sc1sc2cc4ccccc4cc2c13
InChIInChI=1S/C22H12S2/c1-3-7-15-11-19-17(9-13(15)5-1)21-18-10-14-6-2-4-8-16(14)12-20(18)24-22(21)23-19/h1-12H
InChIKeyUVNWTVPLQDDTJS-UHFFFAOYSA-N
MW340.47 g/mol
LogP7.58
Rot. Bonds

About 12,14-dithiahexacyclo[11.11.0.02,11.04,9.015,24.017,22]tetracosa-1(13),2,4,6,8,10,15,17,19,21,23-undecaene

12,14-dithiahexacyclo[11.11.0.02,11.04,9.015,24.017,22]tetracosa-1(13),2,4,6,8,10,15,17,19,21,23-undecaene (PubChem CID 102138832) has the molecular formula C22H12S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 12,14-dithiahexacyclo[11.11.0.02,11.04,9.015,24.017,22]tetracosa-1(13),2,4,6,8,10,15,17,19,21,23-undecaene.

Molecular Properties

Compound Name12,14-dithiahexacyclo[11.11.0.02,11.04,9.015,24.017,22]tetracosa-1(13),2,4,6,8,10,15,17,19,21,23-undecaene
PubChem CID102138832
Molecular FormulaC22H12S2
Molecular Weight340.47 g/mol
Exact Mass340.04
IUPAC Name12,14-dithiahexacyclo[11.11.0.02,11.04,9.015,24.017,22]tetracosa-1(13),2,4,6,8,10,15,17,19,21,23-undecaene
SMILESc1ccc2cc3c(cc2c1)sc1sc2cc4ccccc4cc2c13
InChIInChI=1S/C22H12S2/c1-3-7-15-11-19-17(9-13(15)5-1)21-18-10-14-6-2-4-8-16(14)12-20(18)24-22(21)23-19/h1-12H
InChIKeyUVNWTVPLQDDTJS-UHFFFAOYSA-N
XLogP7.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12,14-dithiahexacyclo[11.11.0.02,11.04,9.015,24.017,22]tetracosa-1(13),2,4,6,8,10,15,17,19,21,23-undecaene with MolForge

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Related Compounds

13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3,5,7,9,11,17,19,21,23,25-dodecaene
CID 71255913
2,16-dimethyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 126491864
[1]benzothiolo[2,3-b][1]benzothiole
CID 683562
N,N-bis(naphtho[2,3-b][1]benzothiol-3-yl)naphtho[2,3-b][1]benzothiol-3-amine
CID 159596394
1-bromo-4-chloronaphtho[2,3-b][1]benzothiole
CID 166856898
N,N-dinaphthalen-2-ylnaphtho[2,3-b][1]benzothiol-2-amine
CID 170272709
8-fluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 140901619
7-N,7-N,19-N,19-N-tetranaphthalen-2-yl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine
CID 153303342
2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 140768442
17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 156501515
6-methyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaene
CID 118333927
N-(13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-yl)-N-(4-phenylphenyl)-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-amine
CID 149367038

Frequently Asked Questions

What is the IUPAC name of 12,14-dithiahexacyclo[11.11.0.02,11.04,9.015,24.017,22]tetracosa-1(13),2,4,6,8,10,15,17,19,21,23-undecaene?
The IUPAC name of 12,14-dithiahexacyclo[11.11.0.02,11.04,9.015,24.017,22]tetracosa-1(13),2,4,6,8,10,15,17,19,21,23-undecaene (CID 102138832) is 12,14-dithiahexacyclo[11.11.0.02,11.04,9.015,24.017,22]tetracosa-1(13),2,4,6,8,10,15,17,19,21,23-undecaene.
What is the SMILES notation for 12,14-dithiahexacyclo[11.11.0.02,11.04,9.015,24.017,22]tetracosa-1(13),2,4,6,8,10,15,17,19,21,23-undecaene?
The canonical SMILES for 12,14-dithiahexacyclo[11.11.0.02,11.04,9.015,24.017,22]tetracosa-1(13),2,4,6,8,10,15,17,19,21,23-undecaene is c1ccc2cc3c(cc2c1)sc1sc2cc4ccccc4cc2c13.
What is the InChIKey of 12,14-dithiahexacyclo[11.11.0.02,11.04,9.015,24.017,22]tetracosa-1(13),2,4,6,8,10,15,17,19,21,23-undecaene?
The InChIKey is UVNWTVPLQDDTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12S2/c1-3-7-15-11-19-17(9-13(15)5-1)21-18-10-14-6-2-4-8-16(14)12-20(18)24-22(21)23-19/h1-12H.
What are the key properties of 12,14-dithiahexacyclo[11.11.0.02,11.04,9.015,24.017,22]tetracosa-1(13),2,4,6,8,10,15,17,19,21,23-undecaene?
12,14-dithiahexacyclo[11.11.0.02,11.04,9.015,24.017,22]tetracosa-1(13),2,4,6,8,10,15,17,19,21,23-undecaene has a molecular weight of 340.47 g/mol, XLogP of 7.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,14-dithiahexacyclo[11.11.0.02,11.04,9.015,24.017,22]tetracosa-1(13),2,4,6,8,10,15,17,19,21,23-undecaene is sourced from PubChem (CID 102138832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).