10,10-dimethyl-7-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-5-yl]-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;ethane

C35H32S3 — CID 145441868

IUPAC10,10-dimethyl-7-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-5-yl]-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;ethane
SMILESC/C=C\c1c(C)sc2ccc(-c3ccc4c(c3)C(C)(C)c3cc5c(cc3-4)Sc3ccccc3S5)cc12.CC
InChIInChI=1S/C33H26S3.C2H6/c1-5-8-22-19(2)34-28-14-12-20(15-25(22)28)21-11-13-23-24-17-31-32(18-27(24)33(3,4)26(23)16-21)36-30-10-7-6-9-29(30)35-31;1-2/h5-18H,1-4H3;1-2H3/b8-5-;
InChIKeyUSCNAVWQFQURGB-HGKIGUAWSA-N
MW548.84 g/mol
LogP11.86
Rot. Bonds2

About 10,10-dimethyl-7-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-5-yl]-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;ethane

10,10-dimethyl-7-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-5-yl]-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;ethane (PubChem CID 145441868) has the molecular formula C35H32S3 and a molecular weight of 548.84 g/mol. Its IUPAC name is 10,10-dimethyl-7-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-5-yl]-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;ethane.

Molecular Properties

Compound Name10,10-dimethyl-7-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-5-yl]-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;ethane
PubChem CID145441868
Molecular FormulaC35H32S3
Molecular Weight548.84 g/mol
Exact Mass548.17
IUPAC Name10,10-dimethyl-7-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-5-yl]-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;ethane
SMILESC/C=C\c1c(C)sc2ccc(-c3ccc4c(c3)C(C)(C)c3cc5c(cc3-4)Sc3ccccc3S5)cc12.CC
InChIInChI=1S/C33H26S3.C2H6/c1-5-8-22-19(2)34-28-14-12-20(15-25(22)28)21-11-13-23-24-17-31-32(18-27(24)33(3,4)26(23)16-21)36-30-10-7-6-9-29(30)35-31;1-2/h5-18H,1-4H3;1-2H3/b8-5-;
InChIKeyUSCNAVWQFQURGB-HGKIGUAWSA-N
XLogP11.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.84
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 10,10-dimethyl-7-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-5-yl]-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;ethane with MolForge

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Related Compounds

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
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
2,5-dimethyl-3-[(Z)-prop-1-enyl]-1-benzothiophene
CID 174370194
6-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]-9,9,17-trimethyl-16-[(Z)-prop-1-enyl]-18-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19),16-nonaene
CID 130212066
2,9-bis[3-(3,5-diphenylphenyl)phenyl]-7,7-dimethylfluoreno[2,3-b][1]benzothiole
CID 88889286
2-(2,5-dimethylphenyl)-1,4-dimethylbenzene;ethane;2-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophene;5,7,7,9-tetramethylbenzo[c]fluorene;toluene
CID 144613484
9,9-dimethyl-2,7-bis[4-[(E)-2-phenylethenyl]phenyl]fluorene
CID 59217271
3-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 134387503
4-dibenzothiophen-2-yl-N,N-dimethylaniline;ethene;2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophene;2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophene
CID 145067584
ethane;6,6,12,12-tetramethyl-2-(4-methylphenyl)indeno[1,2-b]fluorene
CID 144585060
2-[10-(9,9-dimethylfluoren-2-yl)-3-methylanthracen-9-yl]dibenzothiophene
CID 59196182
15,15-dimethyl-11-(3-triphenylen-2-ylphenyl)-19,26-dithia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2(14),3,5,7,9,12,16,18(27),20,22,24-dodecaene
CID 145441962

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-7-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-5-yl]-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;ethane?
The IUPAC name of 10,10-dimethyl-7-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-5-yl]-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;ethane (CID 145441868) is 10,10-dimethyl-7-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-5-yl]-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;ethane.
What is the SMILES notation for 10,10-dimethyl-7-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-5-yl]-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;ethane?
The canonical SMILES for 10,10-dimethyl-7-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-5-yl]-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;ethane is C/C=C\c1c(C)sc2ccc(-c3ccc4c(c3)C(C)(C)c3cc5c(cc3-4)Sc3ccccc3S5)cc12.CC.
What is the InChIKey of 10,10-dimethyl-7-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-5-yl]-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;ethane?
The InChIKey is USCNAVWQFQURGB-HGKIGUAWSA-N. The full InChI is InChI=1S/C33H26S3.C2H6/c1-5-8-22-19(2)34-28-14-12-20(15-25(22)28)21-11-13-23-24-17-31-32(18-27(24)33(3,4)26(23)16-21)36-30-10-7-6-9-29(30)35-31;1-2/h5-18H,1-4H3;1-2H3/b8-5-;.
What are the key properties of 10,10-dimethyl-7-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-5-yl]-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;ethane?
10,10-dimethyl-7-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-5-yl]-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;ethane has a molecular weight of 548.84 g/mol, XLogP of 11.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-7-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-5-yl]-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;ethane is sourced from PubChem (CID 145441868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).