10,16-dimethyl-13-prop-2-enylidene-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

C26H20S2 — CID 134878169

IUPAC10,16-dimethyl-13-prop-2-enylidene-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESC=CC=C1Sc2c(C)cc3ccccc3c2-c2c(c(C)cc3ccccc23)S1
InChIInChI=1S/C26H20S2/c1-4-9-22-27-25-16(2)14-18-10-5-7-12-20(18)23(25)24-21-13-8-6-11-19(21)15-17(3)26(24)28-22/h4-15H,1H2,2-3H3
InChIKeyUTAUZHJGFAHUQT-UHFFFAOYSA-N
MW396.58 g/mol
LogP8.50
Rot. Bonds1

About 10,16-dimethyl-13-prop-2-enylidene-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

10,16-dimethyl-13-prop-2-enylidene-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (PubChem CID 134878169) has the molecular formula C26H20S2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 10,16-dimethyl-13-prop-2-enylidene-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.

Molecular Properties

Compound Name10,16-dimethyl-13-prop-2-enylidene-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
PubChem CID134878169
Molecular FormulaC26H20S2
Molecular Weight396.58 g/mol
Exact Mass396.10
IUPAC Name10,16-dimethyl-13-prop-2-enylidene-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESC=CC=C1Sc2c(C)cc3ccccc3c2-c2c(c(C)cc3ccccc23)S1
InChIInChI=1S/C26H20S2/c1-4-9-22-27-25-16(2)14-18-10-5-7-12-20(18)23(25)24-21-13-8-6-11-19(21)15-17(3)26(24)28-22/h4-15H,1H2,2-3H3
InChIKeyUTAUZHJGFAHUQT-UHFFFAOYSA-N
XLogP8.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 10,16-dimethyl-13-prop-2-enylidene-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene with MolForge

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Related Compounds

10,15-dimethyl-12,13-dithiapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
CID 57370960
2-[(10,16-dimethyl-13-prop-2-enyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)sulfanyl]pyridine
CID 134878257
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ethane;methane;9-methylphenanthrene
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ethane;methane;9-methylphenanthrene
CID 144916914
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Frequently Asked Questions

What is the IUPAC name of 10,16-dimethyl-13-prop-2-enylidene-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The IUPAC name of 10,16-dimethyl-13-prop-2-enylidene-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (CID 134878169) is 10,16-dimethyl-13-prop-2-enylidene-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.
What is the SMILES notation for 10,16-dimethyl-13-prop-2-enylidene-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The canonical SMILES for 10,16-dimethyl-13-prop-2-enylidene-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is C=CC=C1Sc2c(C)cc3ccccc3c2-c2c(c(C)cc3ccccc23)S1.
What is the InChIKey of 10,16-dimethyl-13-prop-2-enylidene-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The InChIKey is UTAUZHJGFAHUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20S2/c1-4-9-22-27-25-16(2)14-18-10-5-7-12-20(18)23(25)24-21-13-8-6-11-19(21)15-17(3)26(24)28-22/h4-15H,1H2,2-3H3.
What are the key properties of 10,16-dimethyl-13-prop-2-enylidene-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
10,16-dimethyl-13-prop-2-enylidene-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene has a molecular weight of 396.58 g/mol, XLogP of 8.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,16-dimethyl-13-prop-2-enylidene-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is sourced from PubChem (CID 134878169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).