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

C108H84BClN6O2P2Y — CID 159851399

IUPAC4-[3-[3-(3-chlorophenyl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;4-[3-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium
SMILESCC1(C)c2ccccc2-c2cc(-c3cccc(-c4cccc(-c5cccc(-c6cc(-c7ccc(-c8cccnc8)cc7)nc(-c7ccccc7)n6)c5)c4)c3)ccc21.CC1(C)c2ccccc2-c2cc(B(O)O)ccc21.Clc1cccc(-c2cccc(-c3cccc(-c4cc(-c5ccc(-c6cccnc6)cc5)nc(-c5ccccc5)n4)c3)c2)c1.PP.[Y]
InChIInChI=1S/C54H39N3.C39H26ClN3.C15H15BO2.H4P2.Y/c1-54(2)49-22-7-6-21-47(49)48-33-44(27-28-50(48)54)42-17-9-15-40(31-42)39-14-8-16-41(30-39)43-18-10-19-45(32-43)52-34-51(56-53(57-52)38-12-4-3-5-13-38)37-25-23-36(24-26-37)46-20-11-29-55-35-46;40-36-16-6-13-33(24-36)31-11-4-10-30(22-31)32-12-5-14-34(23-32)38-25-37(42-39(43-38)29-8-2-1-3-9-29)28-19-17-27(18-20-28)35-15-7-21-41-26-35;1-15(2)13-6-4-3-5-11(13)12-9-10(16(17)18)7-8-14(12)15;1-2;/h3-35H,1-2H3;1-26H;3-9,17-18H,1-2H3;1-2H2;
InChIKeyMHNVGHJVOFZWFM-UHFFFAOYSA-N
MW1695.02 g/mol
LogP26.70
Rot. Bonds14

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

4-[3-[3-(3-chlorophenyl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;4-[3-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium (PubChem CID 159851399) has the molecular formula C108H84BClN6O2P2Y and a molecular weight of 1695.02 g/mol. Its IUPAC name is 4-[3-[3-(3-chlorophenyl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;4-[3-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium.

Molecular Properties

Compound Name4-[3-[3-(3-chlorophenyl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;4-[3-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium
PubChem CID159851399
Molecular FormulaC108H84BClN6O2P2Y
Molecular Weight1695.02 g/mol
Exact Mass1693.50
IUPAC Name4-[3-[3-(3-chlorophenyl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;4-[3-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium
SMILESCC1(C)c2ccccc2-c2cc(-c3cccc(-c4cccc(-c5cccc(-c6cc(-c7ccc(-c8cccnc8)cc7)nc(-c7ccccc7)n6)c5)c4)c3)ccc21.CC1(C)c2ccccc2-c2cc(B(O)O)ccc21.Clc1cccc(-c2cccc(-c3cccc(-c4cc(-c5ccc(-c6cccnc6)cc5)nc(-c5ccccc5)n4)c3)c2)c1.PP.[Y]
InChIInChI=1S/C54H39N3.C39H26ClN3.C15H15BO2.H4P2.Y/c1-54(2)49-22-7-6-21-47(49)48-33-44(27-28-50(48)54)42-17-9-15-40(31-42)39-14-8-16-41(30-39)43-18-10-19-45(32-43)52-34-51(56-53(57-52)38-12-4-3-5-13-38)37-25-23-36(24-26-37)46-20-11-29-55-35-46;40-36-16-6-13-33(24-36)31-11-4-10-30(22-31)32-12-5-14-34(23-32)38-25-37(42-39(43-38)29-8-2-1-3-9-29)28-19-17-27(18-20-28)35-15-7-21-41-26-35;1-15(2)13-6-4-3-5-11(13)12-9-10(16(17)18)7-8-14(12)15;1-2;/h3-35H,1-2H3;1-26H;3-9,17-18H,1-2H3;1-2H2;
InChIKeyMHNVGHJVOFZWFM-UHFFFAOYSA-N
XLogP26.70
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001695.02
LogP ≤ 526.70
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-[3-[3-(3-chlorophenyl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;4-[3-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium with MolForge

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Related Compounds

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
4-[3-(9,9-dimethylfluoren-3-yl)phenyl]-2-(3-phenylphenyl)-6-pyridin-3-ylpyrimidine
CID 146632880
4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-(4-phenylphenyl)-6-pyridin-3-ylpyrimidine
CID 146633236
4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 146632435
2-[4-(9,9-dimethylfluoren-3-yl)phenyl]-4-(3-phenylphenyl)-6-pyridin-3-yl-1,3,5-triazine
CID 146632523
2-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 121450705
2-[3-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine
CID 167344461
2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 146632536
4-(3-phenylphenyl)-2-pyridin-3-yl-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine
CID 146557528
4-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 167344610
4-[3-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2-(3,5-diphenylphenyl)-6-phenylpyrimidine
CID 167344491
4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130465640

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(3-chlorophenyl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;4-[3-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium?
The IUPAC name of 4-[3-[3-(3-chlorophenyl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;4-[3-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium (CID 159851399) is 4-[3-[3-(3-chlorophenyl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;4-[3-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium.
What is the SMILES notation for 4-[3-[3-(3-chlorophenyl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;4-[3-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium?
The canonical SMILES for 4-[3-[3-(3-chlorophenyl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;4-[3-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium is CC1(C)c2ccccc2-c2cc(-c3cccc(-c4cccc(-c5cccc(-c6cc(-c7ccc(-c8cccnc8)cc7)nc(-c7ccccc7)n6)c5)c4)c3)ccc21.CC1(C)c2ccccc2-c2cc(B(O)O)ccc21.Clc1cccc(-c2cccc(-c3cccc(-c4cc(-c5ccc(-c6cccnc6)cc5)nc(-c5ccccc5)n4)c3)c2)c1.PP.[Y].
What is the InChIKey of 4-[3-[3-(3-chlorophenyl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;4-[3-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium?
The InChIKey is MHNVGHJVOFZWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N3.C39H26ClN3.C15H15BO2.H4P2.Y/c1-54(2)49-22-7-6-21-47(49)48-33-44(27-28-50(48)54)42-17-9-15-40(31-42)39-14-8-16-41(30-39)43-18-10-19-45(32-43)52-34-51(56-53(57-52)38-12-4-3-5-13-38)37-25-23-36(24-26-37)46-20-11-29-55-35-46;40-36-16-6-13-33(24-36)31-11-4-10-30(22-31)32-12-5-14-34(23-32)38-25-37(42-39(43-38)29-8-2-1-3-9-29)28-19-17-27(18-20-28)35-15-7-21-41-26-35;1-15(2)13-6-4-3-5-11(13)12-9-10(16(17)18)7-8-14(12)15;1-2;/h3-35H,1-2H3;1-26H;3-9,17-18H,1-2H3;1-2H2;.
What are the key properties of 4-[3-[3-(3-chlorophenyl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;4-[3-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium?
4-[3-[3-(3-chlorophenyl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;4-[3-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium has a molecular weight of 1695.02 g/mol, XLogP of 26.70, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(3-chlorophenyl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;4-[3-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;phosphanylphosphane;yttrium is sourced from PubChem (CID 159851399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).