10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

C21H16S2 — CID 145441815

IUPAC10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)Sc1ccccc1S3
InChIInChI=1S/C21H16S2/c1-21(2)15-8-4-3-7-13(15)14-11-19-20(12-16(14)21)23-18-10-6-5-9-17(18)22-19/h3-12H,1-2H3
InChIKeyKZEWOCYJLRZDIP-UHFFFAOYSA-N
MW332.49 g/mol
LogP6.61
Rot. Bonds

About 10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 145441815) has the molecular formula C21H16S2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

Compound Name10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
PubChem CID145441815
Molecular FormulaC21H16S2
Molecular Weight332.49 g/mol
Exact Mass332.07
IUPAC Name10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)Sc1ccccc1S3
InChIInChI=1S/C21H16S2/c1-21(2)15-8-4-3-7-13(15)14-11-19-20(12-16(14)21)23-18-10-6-5-9-17(18)22-19/h3-12H,1-2H3
InChIKeyKZEWOCYJLRZDIP-UHFFFAOYSA-N
XLogP6.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.49
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene with MolForge

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Related Compounds

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CID 145348003
4-N-[4-(10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)phenyl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 145441920
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3,6-bis(9,9-dimethylfluoren-3-yl)-9-methylidenethioxanthene
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2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9-methylidenethioxanthene
CID 166805524
12-(9,9-dimethylfluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170016222
2,3-dimethoxy-9,9-dimethylfluorene
CID 134997139
10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;ethane
CID 91112944
12,12,28,28,44,44,60,60-octamethylheptadecacyclo[48.14.0.02,17.03,15.05,13.06,11.018,33.019,31.021,29.022,27.034,49.035,47.037,45.038,43.051,63.053,61.054,59]tetrahexaconta-1(50),2(17),3,5(13),6,8,10,14,18(33),19,21(29),22,24,26,30,34(49),35,37(45),38,40,42,46,51,53(61),54,56,58,62-octacosaene
CID 102210401
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CID 134175966
2-[3,5-bis[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 101336380
2,7-bis[3,5-bis[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9,9-dimethylfluorene
CID 58881238

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The IUPAC name of 10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 145441815) is 10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.
What is the SMILES notation for 10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The canonical SMILES for 10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is CC1(C)c2ccccc2-c2cc3c(cc21)Sc1ccccc1S3.
What is the InChIKey of 10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The InChIKey is KZEWOCYJLRZDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16S2/c1-21(2)15-8-4-3-7-13(15)14-11-19-20(12-16(14)21)23-18-10-6-5-9-17(18)22-19/h3-12H,1-2H3.
What are the key properties of 10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 332.49 g/mol, XLogP of 6.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 145441815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).