1,1'-biphenyl;9-[2-[5-[2-(9-hydroxythioxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]thioxanthen-9-ol;9-[7-(9-hydroxythioxanthen-9-yl)hepta-1,6-diynyl]thioxanthen-9-ol;tris(9-prop-1-ynylthioxanthen-9-ol);9-(2-pyridin-2-ylethynyl)thioxanthen-9-ol

C147H103NO8S9 — CID 159133742

IUPAC1,1'-biphenyl;9-[2-[5-[2-(9-hydroxythioxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]thioxanthen-9-ol;9-[7-(9-hydroxythioxanthen-9-yl)hepta-1,6-diynyl]thioxanthen-9-ol;tris(9-prop-1-ynylthioxanthen-9-ol);9-(2-pyridin-2-ylethynyl)thioxanthen-9-ol
SMILESCC#CC1(O)c2ccccc2Sc2ccccc21.CC#CC1(O)c2ccccc2Sc2ccccc21.CC#CC1(O)c2ccccc2Sc2ccccc21.OC1(C#CCCCC#CC2(O)c3ccccc3Sc3ccccc32)c2ccccc2Sc2ccccc21.OC1(C#Cc2ccc(C#CC3(O)c4ccccc4Sc4ccccc43)s2)c2ccccc2Sc2ccccc21.OC1(C#Cc2ccccn2)c2ccccc2Sc2ccccc21.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H20O2S3.C33H24O2S2.C20H13NOS.3C16H12OS.C12H10/c35-33(25-9-1-5-13-29(25)38-30-14-6-2-10-26(30)33)21-19-23-17-18-24(37-23)20-22-34(36)27-11-3-7-15-31(27)39-32-16-8-4-12-28(32)34;34-32(24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)22-12-2-1-3-13-23-33(35)26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33;22-20(13-12-15-7-5-6-14-21-15)16-8-1-3-10-18(16)23-19-11-4-2-9-17(19)20;3*1-2-11-16(17)12-7-3-5-9-14(12)18-15-10-6-4-8-13(15)16;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-18,35-36H;4-11,14-21,34-35H,1-3H2;1-11,14,22H;3*3-10,17H,1H3;1-10H
InChIKeyKHFJKPPKVIAKOA-UHFFFAOYSA-N
MW2300.04 g/mol
LogP31.64
Rot. Bonds3

About 1,1'-biphenyl;9-[2-[5-[2-(9-hydroxythioxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]thioxanthen-9-ol;9-[7-(9-hydroxythioxanthen-9-yl)hepta-1,6-diynyl]thioxanthen-9-ol;tris(9-prop-1-ynylthioxanthen-9-ol);9-(2-pyridin-2-ylethynyl)thioxanthen-9-ol

1,1'-biphenyl;9-[2-[5-[2-(9-hydroxythioxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]thioxanthen-9-ol;9-[7-(9-hydroxythioxanthen-9-yl)hepta-1,6-diynyl]thioxanthen-9-ol;tris(9-prop-1-ynylthioxanthen-9-ol);9-(2-pyridin-2-ylethynyl)thioxanthen-9-ol (PubChem CID 159133742) has the molecular formula C147H103NO8S9 and a molecular weight of 2300.04 g/mol. Its IUPAC name is 1,1'-biphenyl;9-[2-[5-[2-(9-hydroxythioxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]thioxanthen-9-ol;9-[7-(9-hydroxythioxanthen-9-yl)hepta-1,6-diynyl]thioxanthen-9-ol;tris(9-prop-1-ynylthioxanthen-9-ol);9-(2-pyridin-2-ylethynyl)thioxanthen-9-ol.

Molecular Properties

Compound Name1,1'-biphenyl;9-[2-[5-[2-(9-hydroxythioxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]thioxanthen-9-ol;9-[7-(9-hydroxythioxanthen-9-yl)hepta-1,6-diynyl]thioxanthen-9-ol;tris(9-prop-1-ynylthioxanthen-9-ol);9-(2-pyridin-2-ylethynyl)thioxanthen-9-ol
PubChem CID159133742
Molecular FormulaC147H103NO8S9
Molecular Weight2300.04 g/mol
Exact Mass2297.52
IUPAC Name1,1'-biphenyl;9-[2-[5-[2-(9-hydroxythioxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]thioxanthen-9-ol;9-[7-(9-hydroxythioxanthen-9-yl)hepta-1,6-diynyl]thioxanthen-9-ol;tris(9-prop-1-ynylthioxanthen-9-ol);9-(2-pyridin-2-ylethynyl)thioxanthen-9-ol
SMILESCC#CC1(O)c2ccccc2Sc2ccccc21.CC#CC1(O)c2ccccc2Sc2ccccc21.CC#CC1(O)c2ccccc2Sc2ccccc21.OC1(C#CCCCC#CC2(O)c3ccccc3Sc3ccccc32)c2ccccc2Sc2ccccc21.OC1(C#Cc2ccc(C#CC3(O)c4ccccc4Sc4ccccc43)s2)c2ccccc2Sc2ccccc21.OC1(C#Cc2ccccn2)c2ccccc2Sc2ccccc21.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H20O2S3.C33H24O2S2.C20H13NOS.3C16H12OS.C12H10/c35-33(25-9-1-5-13-29(25)38-30-14-6-2-10-26(30)33)21-19-23-17-18-24(37-23)20-22-34(36)27-11-3-7-15-31(27)39-32-16-8-4-12-28(32)34;34-32(24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)22-12-2-1-3-13-23-33(35)26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33;22-20(13-12-15-7-5-6-14-21-15)16-8-1-3-10-18(16)23-19-11-4-2-9-17(19)20;3*1-2-11-16(17)12-7-3-5-9-14(12)18-15-10-6-4-8-13(15)16;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-18,35-36H;4-11,14-21,34-35H,1-3H2;1-11,14,22H;3*3-10,17H,1H3;1-10H
InChIKeyKHFJKPPKVIAKOA-UHFFFAOYSA-N
XLogP31.64
TPSA174.73 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds3
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002300.04
LogP ≤ 531.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1,1'-biphenyl;9-[2-[5-[2-(9-hydroxythioxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]thioxanthen-9-ol;9-[7-(9-hydroxythioxanthen-9-yl)hepta-1,6-diynyl]thioxanthen-9-ol;tris(9-prop-1-ynylthioxanthen-9-ol);9-(2-pyridin-2-ylethynyl)thioxanthen-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;9-[2-[5-[2-(9-hydroxythioxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]thioxanthen-9-ol;9-[7-(9-hydroxythioxanthen-9-yl)hepta-1,6-diynyl]thioxanthen-9-ol;tris(9-prop-1-ynylthioxanthen-9-ol);9-(2-pyridin-2-ylethynyl)thioxanthen-9-ol?
The IUPAC name of 1,1'-biphenyl;9-[2-[5-[2-(9-hydroxythioxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]thioxanthen-9-ol;9-[7-(9-hydroxythioxanthen-9-yl)hepta-1,6-diynyl]thioxanthen-9-ol;tris(9-prop-1-ynylthioxanthen-9-ol);9-(2-pyridin-2-ylethynyl)thioxanthen-9-ol (CID 159133742) is 1,1'-biphenyl;9-[2-[5-[2-(9-hydroxythioxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]thioxanthen-9-ol;9-[7-(9-hydroxythioxanthen-9-yl)hepta-1,6-diynyl]thioxanthen-9-ol;tris(9-prop-1-ynylthioxanthen-9-ol);9-(2-pyridin-2-ylethynyl)thioxanthen-9-ol.
What is the SMILES notation for 1,1'-biphenyl;9-[2-[5-[2-(9-hydroxythioxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]thioxanthen-9-ol;9-[7-(9-hydroxythioxanthen-9-yl)hepta-1,6-diynyl]thioxanthen-9-ol;tris(9-prop-1-ynylthioxanthen-9-ol);9-(2-pyridin-2-ylethynyl)thioxanthen-9-ol?
The canonical SMILES for 1,1'-biphenyl;9-[2-[5-[2-(9-hydroxythioxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]thioxanthen-9-ol;9-[7-(9-hydroxythioxanthen-9-yl)hepta-1,6-diynyl]thioxanthen-9-ol;tris(9-prop-1-ynylthioxanthen-9-ol);9-(2-pyridin-2-ylethynyl)thioxanthen-9-ol is CC#CC1(O)c2ccccc2Sc2ccccc21.CC#CC1(O)c2ccccc2Sc2ccccc21.CC#CC1(O)c2ccccc2Sc2ccccc21.OC1(C#CCCCC#CC2(O)c3ccccc3Sc3ccccc32)c2ccccc2Sc2ccccc21.OC1(C#Cc2ccc(C#CC3(O)c4ccccc4Sc4ccccc43)s2)c2ccccc2Sc2ccccc21.OC1(C#Cc2ccccn2)c2ccccc2Sc2ccccc21.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;9-[2-[5-[2-(9-hydroxythioxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]thioxanthen-9-ol;9-[7-(9-hydroxythioxanthen-9-yl)hepta-1,6-diynyl]thioxanthen-9-ol;tris(9-prop-1-ynylthioxanthen-9-ol);9-(2-pyridin-2-ylethynyl)thioxanthen-9-ol?
The InChIKey is KHFJKPPKVIAKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20O2S3.C33H24O2S2.C20H13NOS.3C16H12OS.C12H10/c35-33(25-9-1-5-13-29(25)38-30-14-6-2-10-26(30)33)21-19-23-17-18-24(37-23)20-22-34(36)27-11-3-7-15-31(27)39-32-16-8-4-12-28(32)34;34-32(24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)22-12-2-1-3-13-23-33(35)26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33;22-20(13-12-15-7-5-6-14-21-15)16-8-1-3-10-18(16)23-19-11-4-2-9-17(19)20;3*1-2-11-16(17)12-7-3-5-9-14(12)18-15-10-6-4-8-13(15)16;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-18,35-36H;4-11,14-21,34-35H,1-3H2;1-11,14,22H;3*3-10,17H,1H3;1-10H.
What are the key properties of 1,1'-biphenyl;9-[2-[5-[2-(9-hydroxythioxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]thioxanthen-9-ol;9-[7-(9-hydroxythioxanthen-9-yl)hepta-1,6-diynyl]thioxanthen-9-ol;tris(9-prop-1-ynylthioxanthen-9-ol);9-(2-pyridin-2-ylethynyl)thioxanthen-9-ol?
1,1'-biphenyl;9-[2-[5-[2-(9-hydroxythioxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]thioxanthen-9-ol;9-[7-(9-hydroxythioxanthen-9-yl)hepta-1,6-diynyl]thioxanthen-9-ol;tris(9-prop-1-ynylthioxanthen-9-ol);9-(2-pyridin-2-ylethynyl)thioxanthen-9-ol has a molecular weight of 2300.04 g/mol, XLogP of 31.64, 3 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;9-[2-[5-[2-(9-hydroxythioxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]thioxanthen-9-ol;9-[7-(9-hydroxythioxanthen-9-yl)hepta-1,6-diynyl]thioxanthen-9-ol;tris(9-prop-1-ynylthioxanthen-9-ol);9-(2-pyridin-2-ylethynyl)thioxanthen-9-ol is sourced from PubChem (CID 159133742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).