4,6-diphenyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyrimidine

C44H35BN2O2 — CID 123657555

IUPAC4,6-diphenyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyrimidine
SMILESCC1(C)OB(c2ccc(-c3ccc4ccc5c(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)ccc6ccc3c4c65)cc2)OC1(C)C
InChIInChI=1S/C44H35BN2O2/c1-43(2)44(3,4)49-45(48-43)33-21-15-28(16-22-33)34-23-17-31-19-25-36-37(26-20-32-18-24-35(34)40(31)41(32)36)42-46-38(29-11-7-5-8-12-29)27-39(47-42)30-13-9-6-10-14-30/h5-27H,1-4H3
InChIKeyBFTDGLKIOQPACW-UHFFFAOYSA-N
MW634.59 g/mol
LogP10.34
Rot. Bonds5

About 4,6-diphenyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyrimidine

4,6-diphenyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyrimidine (PubChem CID 123657555) has the molecular formula C44H35BN2O2 and a molecular weight of 634.59 g/mol. Its IUPAC name is 4,6-diphenyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyrimidine.

Molecular Properties

Compound Name4,6-diphenyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyrimidine
PubChem CID123657555
Molecular FormulaC44H35BN2O2
Molecular Weight634.59 g/mol
Exact Mass634.28
IUPAC Name4,6-diphenyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyrimidine
SMILESCC1(C)OB(c2ccc(-c3ccc4ccc5c(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)ccc6ccc3c4c65)cc2)OC1(C)C
InChIInChI=1S/C44H35BN2O2/c1-43(2)44(3,4)49-45(48-43)33-21-15-28(16-22-33)34-23-17-31-19-25-36-37(26-20-32-18-24-35(34)40(31)41(32)36)42-46-38(29-11-7-5-8-12-29)27-39(47-42)30-13-9-6-10-14-30/h5-27H,1-4H3
InChIKeyBFTDGLKIOQPACW-UHFFFAOYSA-N
XLogP10.34
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.59
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyrimidine?
The IUPAC name of 4,6-diphenyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyrimidine (CID 123657555) is 4,6-diphenyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyrimidine.
What is the SMILES notation for 4,6-diphenyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyrimidine?
The canonical SMILES for 4,6-diphenyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyrimidine is CC1(C)OB(c2ccc(-c3ccc4ccc5c(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)ccc6ccc3c4c65)cc2)OC1(C)C.
What is the InChIKey of 4,6-diphenyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyrimidine?
The InChIKey is BFTDGLKIOQPACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35BN2O2/c1-43(2)44(3,4)49-45(48-43)33-21-15-28(16-22-33)34-23-17-31-19-25-36-37(26-20-32-18-24-35(34)40(31)41(32)36)42-46-38(29-11-7-5-8-12-29)27-39(47-42)30-13-9-6-10-14-30/h5-27H,1-4H3.
What are the key properties of 4,6-diphenyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyrimidine?
4,6-diphenyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyrimidine has a molecular weight of 634.59 g/mol, XLogP of 10.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyrimidine is sourced from PubChem (CID 123657555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).