19-[(1E,3Z)-hexa-1,3,5-trienyl]-23,23-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene

C31H24S — CID 130212239

IUPAC19-[(1E,3Z)-hexa-1,3,5-trienyl]-23,23-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene
SMILESC=C/C=C\C=C\c1ccc2c(c1)-c1ccc3ccc4sc5ccccc5c4c3c1C2(C)C
InChIInChI=1S/C31H24S/c1-4-5-6-7-10-20-13-17-25-24(19-20)22-16-14-21-15-18-27-29(28(21)30(22)31(25,2)3)23-11-8-9-12-26(23)32-27/h4-19H,1H2,2-3H3/b6-5-,10-7+
InChIKeyWWNQJUVIPCGIBG-ZZWPSLBBSA-N
MW428.60 g/mol
LogP9.27
Rot. Bonds3

About 19-[(1E,3Z)-hexa-1,3,5-trienyl]-23,23-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene

19-[(1E,3Z)-hexa-1,3,5-trienyl]-23,23-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene (PubChem CID 130212239) has the molecular formula C31H24S and a molecular weight of 428.60 g/mol. Its IUPAC name is 19-[(1E,3Z)-hexa-1,3,5-trienyl]-23,23-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene.

Molecular Properties

Compound Name19-[(1E,3Z)-hexa-1,3,5-trienyl]-23,23-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene
PubChem CID130212239
Molecular FormulaC31H24S
Molecular Weight428.60 g/mol
Exact Mass428.16
IUPAC Name19-[(1E,3Z)-hexa-1,3,5-trienyl]-23,23-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene
SMILESC=C/C=C\C=C\c1ccc2c(c1)-c1ccc3ccc4sc5ccccc5c4c3c1C2(C)C
InChIInChI=1S/C31H24S/c1-4-5-6-7-10-20-13-17-25-24(19-20)22-16-14-21-15-18-27-29(28(21)30(22)31(25,2)3)23-11-8-9-12-26(23)32-27/h4-19H,1H2,2-3H3/b6-5-,10-7+
InChIKeyWWNQJUVIPCGIBG-ZZWPSLBBSA-N
XLogP9.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 19-[(1E,3Z)-hexa-1,3,5-trienyl]-23,23-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene with MolForge

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Related Compounds

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CID 164804096
23,23-dimethyl-19-[10-[(3Z,6E,8Z)-6-methyl-5-methylidenedeca-1,3,6,8-tetraen-2-yl]anthracen-9-yl]-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene
CID 130212096
23,23-dimethyl-19-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene
CID 130212285
12,12-dimethyl-10-(10-naphthalen-2-ylanthracen-9-yl)fluoreno[2,1-b][1]benzothiole
CID 122415734
20-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-17,17-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene
CID 130213446
N-(9,9-dimethylfluoren-2-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-1-amine
CID 146295016
14,14-dimethyl-16-(6-phenylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 169035215
3-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-9-phenylcarbazole
CID 118099081
9-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-10-[8-[(1Z,3Z)-penta-1,3-dienyl]dibenzothiophen-3-yl]anthracen-9-yl]naphtho[2,1-b][1]benzothiole
CID 118402207
N,N-bis(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170043016
15,15-dimethyl-19-[4-(5-naphthalen-1-ylbenzo[10]annulen-12-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene
CID 130212226
20-[10-[2,3-bis(ethenyl)-4-phenylphenyl]anthracen-9-yl]-17,17-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene
CID 130212120

Frequently Asked Questions

What is the IUPAC name of 19-[(1E,3Z)-hexa-1,3,5-trienyl]-23,23-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene?
The IUPAC name of 19-[(1E,3Z)-hexa-1,3,5-trienyl]-23,23-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene (CID 130212239) is 19-[(1E,3Z)-hexa-1,3,5-trienyl]-23,23-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene.
What is the SMILES notation for 19-[(1E,3Z)-hexa-1,3,5-trienyl]-23,23-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene?
The canonical SMILES for 19-[(1E,3Z)-hexa-1,3,5-trienyl]-23,23-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene is C=C/C=C\C=C\c1ccc2c(c1)-c1ccc3ccc4sc5ccccc5c4c3c1C2(C)C.
What is the InChIKey of 19-[(1E,3Z)-hexa-1,3,5-trienyl]-23,23-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene?
The InChIKey is WWNQJUVIPCGIBG-ZZWPSLBBSA-N. The full InChI is InChI=1S/C31H24S/c1-4-5-6-7-10-20-13-17-25-24(19-20)22-16-14-21-15-18-27-29(28(21)30(22)31(25,2)3)23-11-8-9-12-26(23)32-27/h4-19H,1H2,2-3H3/b6-5-,10-7+.
What are the key properties of 19-[(1E,3Z)-hexa-1,3,5-trienyl]-23,23-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene?
19-[(1E,3Z)-hexa-1,3,5-trienyl]-23,23-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene has a molecular weight of 428.60 g/mol, XLogP of 9.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[(1E,3Z)-hexa-1,3,5-trienyl]-23,23-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene is sourced from PubChem (CID 130212239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).