6-(2-phenylethynyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene

C30H16OS — CID 135242864

IUPAC6-(2-phenylethynyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene
SMILESC(#Cc1ccc2c(c1)oc1c2ccc2c1ccc1c3ccccc3sc12)c1ccccc1
InChIInChI=1S/C30H16OS/c1-2-6-19(7-3-1)10-11-20-12-13-21-23-14-17-26-24(29(23)31-27(21)18-20)15-16-25-22-8-4-5-9-28(22)32-30(25)26/h1-9,12-18H
InChIKeyPRBSLNGHFAVFNF-UHFFFAOYSA-N
MW424.52 g/mol
LogP8.51
Rot. Bonds

About 6-(2-phenylethynyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene

6-(2-phenylethynyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene (PubChem CID 135242864) has the molecular formula C30H16OS and a molecular weight of 424.52 g/mol. Its IUPAC name is 6-(2-phenylethynyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene.

Molecular Properties

Compound Name6-(2-phenylethynyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene
PubChem CID135242864
Molecular FormulaC30H16OS
Molecular Weight424.52 g/mol
Exact Mass424.09
IUPAC Name6-(2-phenylethynyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene
SMILESC(#Cc1ccc2c(c1)oc1c2ccc2c1ccc1c3ccccc3sc12)c1ccccc1
InChIInChI=1S/C30H16OS/c1-2-6-19(7-3-1)10-11-20-12-13-21-23-14-17-26-24(29(23)31-27(21)18-20)15-16-25-22-8-4-5-9-28(22)32-30(25)26/h1-9,12-18H
InChIKeyPRBSLNGHFAVFNF-UHFFFAOYSA-N
XLogP8.51
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(2-phenylethynyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene with MolForge

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Related Compounds

6-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-6-yl)ethenyl]-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene
CID 135242901
6,18-diphenyl-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 135242841
6,18-di(anthracen-2-yl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 135242880
12-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-12-yl)ethenyl]-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242903
2-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran
CID 176744579
2,7-di(dibenzothiophen-3-yl)-[1]benzothiolo[3,2-b][1]benzofuran
CID 147991846
2-dibenzofuran-3-yl-3-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)quinoxaline;2-dibenzofuran-3-yl-3-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)quinoxaline;2-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-3-(4-phenylphenyl)quinoxaline
CID 165094684
3-[9-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)carbazol-3-yl]-9-phenylcarbazole
CID 142497220
2,8-bis(2-phenylethynyl)dibenzofuran
CID 5038015
2-dibenzofuran-4-yl-4-naphtho[1,2-b][1]benzothiol-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 163544939
N-dibenzofuran-4-yl-N-dibenzothiophen-4-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
CID 165004836
3,7-bis[2-(4-methylphenyl)ethynyl]dibenzofuran
CID 59146804

Frequently Asked Questions

What is the IUPAC name of 6-(2-phenylethynyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene?
The IUPAC name of 6-(2-phenylethynyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene (CID 135242864) is 6-(2-phenylethynyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene.
What is the SMILES notation for 6-(2-phenylethynyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene?
The canonical SMILES for 6-(2-phenylethynyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene is C(#Cc1ccc2c(c1)oc1c2ccc2c1ccc1c3ccccc3sc12)c1ccccc1.
What is the InChIKey of 6-(2-phenylethynyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene?
The InChIKey is PRBSLNGHFAVFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16OS/c1-2-6-19(7-3-1)10-11-20-12-13-21-23-14-17-26-24(29(23)31-27(21)18-20)15-16-25-22-8-4-5-9-28(22)32-30(25)26/h1-9,12-18H.
What are the key properties of 6-(2-phenylethynyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene?
6-(2-phenylethynyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene has a molecular weight of 424.52 g/mol, XLogP of 8.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-phenylethynyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene is sourced from PubChem (CID 135242864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).