(21Z,22Z,24E)-16-dibenzothiophen-2-yl-34-methyl-14-thiahexacyclo[19.10.3.02,7.08,13.015,20.026,31]tetratriaconta-2,4,6,8,10,12,15,17,19,21(34),22,24,26,28,30-pentadecaene

C46H34S2 — CID 146519740

IUPAC(21Z,22Z,24E)-16-dibenzothiophen-2-yl-34-methyl-14-thiahexacyclo[19.10.3.02,7.08,13.015,20.026,31]tetratriaconta-2,4,6,8,10,12,15,17,19,21(34),22,24,26,28,30-pentadecaene
SMILESC/C1=C2\C=C/C=C\c3ccccc3C(CC1)c1ccccc1-c1ccccc1Sc1c2cccc1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C46H34S2/c1-30-25-27-38-34-16-5-3-14-31(34)13-2-4-15-33(30)41-22-12-21-35(32-26-28-45-42(29-32)40-20-9-10-23-43(40)47-45)46(41)48-44-24-11-8-19-39(44)37-18-7-6-17-36(37)38/h2-24,26,28-29,38H,25,27H2,1H3/b13-2-,15-4-,33-30-
InChIKeyUDNNTLYQFIKCSS-DLBLVGJFSA-N
MW650.91 g/mol
LogP13.82
Rot. Bonds1

About (21Z,22Z,24E)-16-dibenzothiophen-2-yl-34-methyl-14-thiahexacyclo[19.10.3.02,7.08,13.015,20.026,31]tetratriaconta-2,4,6,8,10,12,15,17,19,21(34),22,24,26,28,30-pentadecaene

(21Z,22Z,24E)-16-dibenzothiophen-2-yl-34-methyl-14-thiahexacyclo[19.10.3.02,7.08,13.015,20.026,31]tetratriaconta-2,4,6,8,10,12,15,17,19,21(34),22,24,26,28,30-pentadecaene (PubChem CID 146519740) has the molecular formula C46H34S2 and a molecular weight of 650.91 g/mol. Its IUPAC name is (21Z,22Z,24E)-16-dibenzothiophen-2-yl-34-methyl-14-thiahexacyclo[19.10.3.02,7.08,13.015,20.026,31]tetratriaconta-2,4,6,8,10,12,15,17,19,21(34),22,24,26,28,30-pentadecaene.

Molecular Properties

Compound Name(21Z,22Z,24E)-16-dibenzothiophen-2-yl-34-methyl-14-thiahexacyclo[19.10.3.02,7.08,13.015,20.026,31]tetratriaconta-2,4,6,8,10,12,15,17,19,21(34),22,24,26,28,30-pentadecaene
PubChem CID146519740
Molecular FormulaC46H34S2
Molecular Weight650.91 g/mol
Exact Mass650.21
IUPAC Name(21Z,22Z,24E)-16-dibenzothiophen-2-yl-34-methyl-14-thiahexacyclo[19.10.3.02,7.08,13.015,20.026,31]tetratriaconta-2,4,6,8,10,12,15,17,19,21(34),22,24,26,28,30-pentadecaene
SMILESC/C1=C2\C=C/C=C\c3ccccc3C(CC1)c1ccccc1-c1ccccc1Sc1c2cccc1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C46H34S2/c1-30-25-27-38-34-16-5-3-14-31(34)13-2-4-15-33(30)41-22-12-21-35(32-26-28-45-42(29-32)40-20-9-10-23-43(40)47-45)46(41)48-44-24-11-8-19-39(44)37-18-7-6-17-36(37)38/h2-24,26,28-29,38H,25,27H2,1H3/b13-2-,15-4-,33-30-
InChIKeyUDNNTLYQFIKCSS-DLBLVGJFSA-N
XLogP13.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.91
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (21Z,22Z,24E)-16-dibenzothiophen-2-yl-34-methyl-14-thiahexacyclo[19.10.3.02,7.08,13.015,20.026,31]tetratriaconta-2,4,6,8,10,12,15,17,19,21(34),22,24,26,28,30-pentadecaene with MolForge

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Related Compounds

1-[8-[2-methyl-3-(2-methylphenyl)sulfanylphenyl]dibenzothiophen-2-yl]thianthrene
CID 154968333
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
3-(2-methyl-3-phenylphenyl)dibenzothiophene
CID 146397483
2,5-di(dibenzothiophen-2-yl)benzene-1,4-diol
CID 169075776
9-[4-(3-dibenzothiophen-2-yl-2-methylphenyl)-3-methylcyclohexa-1,3-dien-1-yl]carbazole
CID 170278377
[3-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]phenyl]-trimethylsilane
CID 171056255
[3-[4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]phenyl]phenyl]-trimethylsilane
CID 171056513
1-methyl-8-(2-methyldibenzothiophen-3-yl)dibenzothiophene
CID 175613525
2-(9-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene
CID 134428982
2-(2-fluoro-4-methylphenyl)dibenzothiophene
CID 126592460
2,8-bis(2-phenylphenyl)dibenzothiophene
CID 58971386
2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
CID 146544028

Frequently Asked Questions

What is the IUPAC name of (21Z,22Z,24E)-16-dibenzothiophen-2-yl-34-methyl-14-thiahexacyclo[19.10.3.02,7.08,13.015,20.026,31]tetratriaconta-2,4,6,8,10,12,15,17,19,21(34),22,24,26,28,30-pentadecaene?
The IUPAC name of (21Z,22Z,24E)-16-dibenzothiophen-2-yl-34-methyl-14-thiahexacyclo[19.10.3.02,7.08,13.015,20.026,31]tetratriaconta-2,4,6,8,10,12,15,17,19,21(34),22,24,26,28,30-pentadecaene (CID 146519740) is (21Z,22Z,24E)-16-dibenzothiophen-2-yl-34-methyl-14-thiahexacyclo[19.10.3.02,7.08,13.015,20.026,31]tetratriaconta-2,4,6,8,10,12,15,17,19,21(34),22,24,26,28,30-pentadecaene.
What is the SMILES notation for (21Z,22Z,24E)-16-dibenzothiophen-2-yl-34-methyl-14-thiahexacyclo[19.10.3.02,7.08,13.015,20.026,31]tetratriaconta-2,4,6,8,10,12,15,17,19,21(34),22,24,26,28,30-pentadecaene?
The canonical SMILES for (21Z,22Z,24E)-16-dibenzothiophen-2-yl-34-methyl-14-thiahexacyclo[19.10.3.02,7.08,13.015,20.026,31]tetratriaconta-2,4,6,8,10,12,15,17,19,21(34),22,24,26,28,30-pentadecaene is C/C1=C2\C=C/C=C\c3ccccc3C(CC1)c1ccccc1-c1ccccc1Sc1c2cccc1-c1ccc2sc3ccccc3c2c1.
What is the InChIKey of (21Z,22Z,24E)-16-dibenzothiophen-2-yl-34-methyl-14-thiahexacyclo[19.10.3.02,7.08,13.015,20.026,31]tetratriaconta-2,4,6,8,10,12,15,17,19,21(34),22,24,26,28,30-pentadecaene?
The InChIKey is UDNNTLYQFIKCSS-DLBLVGJFSA-N. The full InChI is InChI=1S/C46H34S2/c1-30-25-27-38-34-16-5-3-14-31(34)13-2-4-15-33(30)41-22-12-21-35(32-26-28-45-42(29-32)40-20-9-10-23-43(40)47-45)46(41)48-44-24-11-8-19-39(44)37-18-7-6-17-36(37)38/h2-24,26,28-29,38H,25,27H2,1H3/b13-2-,15-4-,33-30-.
What are the key properties of (21Z,22Z,24E)-16-dibenzothiophen-2-yl-34-methyl-14-thiahexacyclo[19.10.3.02,7.08,13.015,20.026,31]tetratriaconta-2,4,6,8,10,12,15,17,19,21(34),22,24,26,28,30-pentadecaene?
(21Z,22Z,24E)-16-dibenzothiophen-2-yl-34-methyl-14-thiahexacyclo[19.10.3.02,7.08,13.015,20.026,31]tetratriaconta-2,4,6,8,10,12,15,17,19,21(34),22,24,26,28,30-pentadecaene has a molecular weight of 650.91 g/mol, XLogP of 13.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (21Z,22Z,24E)-16-dibenzothiophen-2-yl-34-methyl-14-thiahexacyclo[19.10.3.02,7.08,13.015,20.026,31]tetratriaconta-2,4,6,8,10,12,15,17,19,21(34),22,24,26,28,30-pentadecaene is sourced from PubChem (CID 146519740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).