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

C147H103NO16S — CID 157496429

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

1,1'-biphenyl;9-[2-[5-[2-(9-hydroxyxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]xanthen-9-ol;9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol;tris(9-prop-1-ynylxanthen-9-ol);9-(2-pyridin-2-ylethynyl)xanthen-9-ol (PubChem CID 157496429) has the molecular formula C147H103NO16S and a molecular weight of 2171.50 g/mol. Its IUPAC name is 1,1'-biphenyl;9-[2-[5-[2-(9-hydroxyxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]xanthen-9-ol;9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol;tris(9-prop-1-ynylxanthen-9-ol);9-(2-pyridin-2-ylethynyl)xanthen-9-ol.

Molecular Properties

• Compound Name: 1,1'-biphenyl;9-[2-[5-[2-(9-hydroxyxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]xanthen-9-ol;9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol;tris(9-prop-1-ynylxanthen-9-ol);9-(2-pyridin-2-ylethynyl)xanthen-9-ol
• PubChem CID: 157496429
• Molecular Formula: C147H103NO16S
• Molecular Weight: 2171.50 g/mol
• Exact Mass: 2169.70
• IUPAC Name: 1,1'-biphenyl;9-[2-[5-[2-(9-hydroxyxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]xanthen-9-ol;9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol;tris(9-prop-1-ynylxanthen-9-ol);9-(2-pyridin-2-ylethynyl)xanthen-9-ol
• SMILES: CC#CC1(O)c2ccccc2Oc2ccccc21.CC#CC1(O)c2ccccc2Oc2ccccc21.CC#CC1(O)c2ccccc2Oc2ccccc21.OC1(C#CCCCC#CC2(O)c3ccccc3Oc3ccccc32)c2ccccc2Oc2ccccc21.OC1(C#Cc2ccc(C#CC3(O)c4ccccc4Oc4ccccc43)s2)c2ccccc2Oc2ccccc21.OC1(C#Cc2ccccn2)c2ccccc2Oc2ccccc21.c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C34H20O4S.C33H24O4.C20H13NO2.3C16H12O2.C12H10/c35-33(25-9-1-5-13-29(25)37-30-14-6-2-10-26(30)33)21-19-23-17-18-24(39-23)20-22-34(36)27-11-3-7-15-31(27)38-32-16-8-4-12-28(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
• InChIKey: BXWRCXVONJOGGN-UHFFFAOYSA-N
• XLogP: 28.76
• TPSA: 248.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 3
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2171.50
LogP ≤ 5	28.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;9-[2-[5-[2-(9-hydroxyxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]xanthen-9-ol;9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol;tris(9-prop-1-ynylxanthen-9-ol);9-(2-pyridin-2-ylethynyl)xanthen-9-ol?

The IUPAC name of 1,1'-biphenyl;9-[2-[5-[2-(9-hydroxyxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]xanthen-9-ol;9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol;tris(9-prop-1-ynylxanthen-9-ol);9-(2-pyridin-2-ylethynyl)xanthen-9-ol (CID 157496429) is 1,1'-biphenyl;9-[2-[5-[2-(9-hydroxyxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]xanthen-9-ol;9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol;tris(9-prop-1-ynylxanthen-9-ol);9-(2-pyridin-2-ylethynyl)xanthen-9-ol.

What is the SMILES notation for 1,1'-biphenyl;9-[2-[5-[2-(9-hydroxyxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]xanthen-9-ol;9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol;tris(9-prop-1-ynylxanthen-9-ol);9-(2-pyridin-2-ylethynyl)xanthen-9-ol?

The canonical SMILES for 1,1'-biphenyl;9-[2-[5-[2-(9-hydroxyxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]xanthen-9-ol;9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol;tris(9-prop-1-ynylxanthen-9-ol);9-(2-pyridin-2-ylethynyl)xanthen-9-ol is CC#CC1(O)c2ccccc2Oc2ccccc21.CC#CC1(O)c2ccccc2Oc2ccccc21.CC#CC1(O)c2ccccc2Oc2ccccc21.OC1(C#CCCCC#CC2(O)c3ccccc3Oc3ccccc32)c2ccccc2Oc2ccccc21.OC1(C#Cc2ccc(C#CC3(O)c4ccccc4Oc4ccccc43)s2)c2ccccc2Oc2ccccc21.OC1(C#Cc2ccccn2)c2ccccc2Oc2ccccc21.c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 1,1'-biphenyl;9-[2-[5-[2-(9-hydroxyxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]xanthen-9-ol;9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol;tris(9-prop-1-ynylxanthen-9-ol);9-(2-pyridin-2-ylethynyl)xanthen-9-ol?

The InChIKey is BXWRCXVONJOGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20O4S.C33H24O4.C20H13NO2.3C16H12O2.C12H10/c35-33(25-9-1-5-13-29(25)37-30-14-6-2-10-26(30)33)21-19-23-17-18-24(39-23)20-22-34(36)27-11-3-7-15-31(27)38-32-16-8-4-12-28(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-hydroxyxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]xanthen-9-ol;9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol;tris(9-prop-1-ynylxanthen-9-ol);9-(2-pyridin-2-ylethynyl)xanthen-9-ol?

1,1'-biphenyl;9-[2-[5-[2-(9-hydroxyxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]xanthen-9-ol;9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol;tris(9-prop-1-ynylxanthen-9-ol);9-(2-pyridin-2-ylethynyl)xanthen-9-ol has a molecular weight of 2171.50 g/mol, XLogP of 28.76, 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-hydroxyxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]xanthen-9-ol;9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol;tris(9-prop-1-ynylxanthen-9-ol);9-(2-pyridin-2-ylethynyl)xanthen-9-ol is sourced from PubChem (CID 157496429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).