2,4-dithiaoctacyclo[11.6.6.65,12.01,5.06,11.014,19.020,25.026,31]hentriaconta-6,8,10,14,16,18,20,22,24,26,28,30-dodecaene

C29H20S2 — CID 101168678

IUPAC2,4-dithiaoctacyclo[11.6.6.65,12.01,5.06,11.014,19.020,25.026,31]hentriaconta-6,8,10,14,16,18,20,22,24,26,28,30-dodecaene
SMILESc1ccc2c(c1)C1c3ccccc3C23SCSC32c3ccccc3C1c1ccccc12
InChIInChI=1S/C29H20S2/c1-5-13-22-18(9-1)26-19-10-2-6-14-23(19)28(22)29(31-17-30-28)24-15-7-3-11-20(24)27(26)21-12-4-8-16-25(21)29/h1-16,26-27H,17H2
InChIKeyVFNNCXSPWCLNFS-UHFFFAOYSA-N
MW432.61 g/mol
LogP7.22
Rot. Bonds

About 2,4-dithiaoctacyclo[11.6.6.65,12.01,5.06,11.014,19.020,25.026,31]hentriaconta-6,8,10,14,16,18,20,22,24,26,28,30-dodecaene

2,4-dithiaoctacyclo[11.6.6.65,12.01,5.06,11.014,19.020,25.026,31]hentriaconta-6,8,10,14,16,18,20,22,24,26,28,30-dodecaene (PubChem CID 101168678) has the molecular formula C29H20S2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 2,4-dithiaoctacyclo[11.6.6.65,12.01,5.06,11.014,19.020,25.026,31]hentriaconta-6,8,10,14,16,18,20,22,24,26,28,30-dodecaene.

Molecular Properties

Compound Name2,4-dithiaoctacyclo[11.6.6.65,12.01,5.06,11.014,19.020,25.026,31]hentriaconta-6,8,10,14,16,18,20,22,24,26,28,30-dodecaene
PubChem CID101168678
Molecular FormulaC29H20S2
Molecular Weight432.61 g/mol
Exact Mass432.10
IUPAC Name2,4-dithiaoctacyclo[11.6.6.65,12.01,5.06,11.014,19.020,25.026,31]hentriaconta-6,8,10,14,16,18,20,22,24,26,28,30-dodecaene
SMILESc1ccc2c(c1)C1c3ccccc3C23SCSC32c3ccccc3C1c1ccccc12
InChIInChI=1S/C29H20S2/c1-5-13-22-18(9-1)26-19-10-2-6-14-23(19)28(22)29(31-17-30-28)24-15-7-3-11-20(24)27(26)21-12-4-8-16-25(21)29/h1-16,26-27H,17H2
InChIKeyVFNNCXSPWCLNFS-UHFFFAOYSA-N
XLogP7.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,4-dithiaoctacyclo[11.6.6.65,12.01,5.06,11.014,19.020,25.026,31]hentriaconta-6,8,10,14,16,18,20,22,24,26,28,30-dodecaene with MolForge

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Related Compounds

CID 10740828
CID 10740828
2-[2-(carboxymethyl)-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]acetic acid
CID 10576392
3-amino-2,3-dihydroindene-1,1-diol
CID 70048051
(15R,16R)-15-(hydroxymethyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-ol
CID 101177767
(15S,18R)-16-oxapentacyclo[6.6.4.02,7.09,14.015,18]octadeca-2,4,6,9,11,13-hexaen-1-ol
CID 101171617
(15S,18S)-16-oxapentacyclo[6.6.4.02,7.09,14.015,18]octadeca-2,4,6,9,11,13-hexaen-8-ol
CID 101171618
15-(4-methoxyphenyl)-1,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
CID 132569222
CID 119078264
CID 119078264
1-[2-(thietan-3-yl)phenyl]cyclopropan-1-amine
CID 84778775
(15S,18R)-pentacyclo[6.6.4.02,7.09,14.015,18]octadeca-2,4,6,9,11,13-hexaene
CID 95564439
1',5-dimethylspiro[1,3-thiazinane-2,4'-2,3-dihydro-1H-naphthalene]
CID 115420203
(5S,12S,13S)-13-phenyl-2-oxapentacyclo[10.7.0.01,5.06,11.014,19]nonadeca-6,8,10,14,16,18-hexaen-3-one
CID 132547890

Frequently Asked Questions

What is the IUPAC name of 2,4-dithiaoctacyclo[11.6.6.65,12.01,5.06,11.014,19.020,25.026,31]hentriaconta-6,8,10,14,16,18,20,22,24,26,28,30-dodecaene?
The IUPAC name of 2,4-dithiaoctacyclo[11.6.6.65,12.01,5.06,11.014,19.020,25.026,31]hentriaconta-6,8,10,14,16,18,20,22,24,26,28,30-dodecaene (CID 101168678) is 2,4-dithiaoctacyclo[11.6.6.65,12.01,5.06,11.014,19.020,25.026,31]hentriaconta-6,8,10,14,16,18,20,22,24,26,28,30-dodecaene.
What is the SMILES notation for 2,4-dithiaoctacyclo[11.6.6.65,12.01,5.06,11.014,19.020,25.026,31]hentriaconta-6,8,10,14,16,18,20,22,24,26,28,30-dodecaene?
The canonical SMILES for 2,4-dithiaoctacyclo[11.6.6.65,12.01,5.06,11.014,19.020,25.026,31]hentriaconta-6,8,10,14,16,18,20,22,24,26,28,30-dodecaene is c1ccc2c(c1)C1c3ccccc3C23SCSC32c3ccccc3C1c1ccccc12.
What is the InChIKey of 2,4-dithiaoctacyclo[11.6.6.65,12.01,5.06,11.014,19.020,25.026,31]hentriaconta-6,8,10,14,16,18,20,22,24,26,28,30-dodecaene?
The InChIKey is VFNNCXSPWCLNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20S2/c1-5-13-22-18(9-1)26-19-10-2-6-14-23(19)28(22)29(31-17-30-28)24-15-7-3-11-20(24)27(26)21-12-4-8-16-25(21)29/h1-16,26-27H,17H2.
What are the key properties of 2,4-dithiaoctacyclo[11.6.6.65,12.01,5.06,11.014,19.020,25.026,31]hentriaconta-6,8,10,14,16,18,20,22,24,26,28,30-dodecaene?
2,4-dithiaoctacyclo[11.6.6.65,12.01,5.06,11.014,19.020,25.026,31]hentriaconta-6,8,10,14,16,18,20,22,24,26,28,30-dodecaene has a molecular weight of 432.61 g/mol, XLogP of 7.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dithiaoctacyclo[11.6.6.65,12.01,5.06,11.014,19.020,25.026,31]hentriaconta-6,8,10,14,16,18,20,22,24,26,28,30-dodecaene is sourced from PubChem (CID 101168678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).