4-[4-(3-chlorophenyl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-2-yl)boronic acid;4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium

C96H76BClN6O2P2Y — CID 157231339

IUPAC4-[4-(3-chlorophenyl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-2-yl)boronic acid;4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc(-c4ccc(-c5cc(-c6ccc(-c7cccnc7)cc6)nc(-c6ccccc6)n5)cc4)c3)cc21.CC1(C)c2ccccc2-c2ccc(B(O)O)cc21.Clc1cccc(-c2ccc(-c3cc(-c4ccc(-c5cccnc5)cc4)nc(-c4ccccc4)n3)cc2)c1.PP.[Y]
InChIInChI=1S/C48H35N3.C33H22ClN3.C15H15BO2.H4P2.Y/c1-48(2)43-16-7-6-15-41(43)42-26-25-39(29-44(42)48)38-13-8-12-37(28-38)32-17-21-34(22-18-32)45-30-46(51-47(50-45)36-10-4-3-5-11-36)35-23-19-33(20-24-35)40-14-9-27-49-31-40;34-30-10-4-8-28(20-30)23-11-15-25(16-12-23)31-21-32(37-33(36-31)27-6-2-1-3-7-27)26-17-13-24(14-18-26)29-9-5-19-35-22-29;1-15(2)13-6-4-3-5-11(13)12-8-7-10(16(17)18)9-14(12)15;1-2;/h3-31H,1-2H3;1-22H;3-9,17-18H,1-2H3;1-2H2;
InChIKeyRZEBINFQCJHMEX-UHFFFAOYSA-N
MW1542.82 g/mol
LogP23.36
Rot. Bonds12

About 4-[4-(3-chlorophenyl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-2-yl)boronic acid;4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium

4-[4-(3-chlorophenyl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-2-yl)boronic acid;4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium (PubChem CID 157231339) has the molecular formula C96H76BClN6O2P2Y and a molecular weight of 1542.82 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-2-yl)boronic acid;4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-2-yl)boronic acid;4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium
PubChem CID157231339
Molecular FormulaC96H76BClN6O2P2Y
Molecular Weight1542.82 g/mol
Exact Mass1541.43
IUPAC Name4-[4-(3-chlorophenyl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-2-yl)boronic acid;4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc(-c4ccc(-c5cc(-c6ccc(-c7cccnc7)cc6)nc(-c6ccccc6)n5)cc4)c3)cc21.CC1(C)c2ccccc2-c2ccc(B(O)O)cc21.Clc1cccc(-c2ccc(-c3cc(-c4ccc(-c5cccnc5)cc4)nc(-c4ccccc4)n3)cc2)c1.PP.[Y]
InChIInChI=1S/C48H35N3.C33H22ClN3.C15H15BO2.H4P2.Y/c1-48(2)43-16-7-6-15-41(43)42-26-25-39(29-44(42)48)38-13-8-12-37(28-38)32-17-21-34(22-18-32)45-30-46(51-47(50-45)36-10-4-3-5-11-36)35-23-19-33(20-24-35)40-14-9-27-49-31-40;34-30-10-4-8-28(20-30)23-11-15-25(16-12-23)31-21-32(37-33(36-31)27-6-2-1-3-7-27)26-17-13-24(14-18-26)29-9-5-19-35-22-29;1-15(2)13-6-4-3-5-11(13)12-8-7-10(16(17)18)9-14(12)15;1-2;/h3-31H,1-2H3;1-22H;3-9,17-18H,1-2H3;1-2H2;
InChIKeyRZEBINFQCJHMEX-UHFFFAOYSA-N
XLogP23.36
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001542.82
LogP ≤ 523.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-(3-chlorophenyl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-2-yl)boronic acid;4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-2-yl)boronic acid;4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium?
The IUPAC name of 4-[4-(3-chlorophenyl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-2-yl)boronic acid;4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium (CID 157231339) is 4-[4-(3-chlorophenyl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-2-yl)boronic acid;4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium.
What is the SMILES notation for 4-[4-(3-chlorophenyl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-2-yl)boronic acid;4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium?
The canonical SMILES for 4-[4-(3-chlorophenyl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-2-yl)boronic acid;4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium is CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4ccc(-c5cc(-c6ccc(-c7cccnc7)cc6)nc(-c6ccccc6)n5)cc4)c3)cc21.CC1(C)c2ccccc2-c2ccc(B(O)O)cc21.Clc1cccc(-c2ccc(-c3cc(-c4ccc(-c5cccnc5)cc4)nc(-c4ccccc4)n3)cc2)c1.PP.[Y].
What is the InChIKey of 4-[4-(3-chlorophenyl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-2-yl)boronic acid;4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium?
The InChIKey is RZEBINFQCJHMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N3.C33H22ClN3.C15H15BO2.H4P2.Y/c1-48(2)43-16-7-6-15-41(43)42-26-25-39(29-44(42)48)38-13-8-12-37(28-38)32-17-21-34(22-18-32)45-30-46(51-47(50-45)36-10-4-3-5-11-36)35-23-19-33(20-24-35)40-14-9-27-49-31-40;34-30-10-4-8-28(20-30)23-11-15-25(16-12-23)31-21-32(37-33(36-31)27-6-2-1-3-7-27)26-17-13-24(14-18-26)29-9-5-19-35-22-29;1-15(2)13-6-4-3-5-11(13)12-8-7-10(16(17)18)9-14(12)15;1-2;/h3-31H,1-2H3;1-22H;3-9,17-18H,1-2H3;1-2H2;.
What are the key properties of 4-[4-(3-chlorophenyl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-2-yl)boronic acid;4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium?
4-[4-(3-chlorophenyl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-2-yl)boronic acid;4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium has a molecular weight of 1542.82 g/mol, XLogP of 23.36, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenyl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-2-yl)boronic acid;4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium is sourced from PubChem (CID 157231339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).