2,4-dipyridin-3-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine

C30H27BN6O2 — CID 140838528

IUPAC2,4-dipyridin-3-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5cccnc5)nc(-c5cccnc5)n4)cn3)cc2)OC1(C)C
InChIInChI=1S/C30H27BN6O2/c1-29(2)30(3,4)39-31(38-29)24-12-9-20(10-13-24)25-14-11-23(19-34-25)28-36-26(21-7-5-15-32-17-21)35-27(37-28)22-8-6-16-33-18-22/h5-19H,1-4H3
InChIKeyRUXUNPNIUQFABT-UHFFFAOYSA-N
MW514.40 g/mol
LogP5.02
Rot. Bonds5

About 2,4-dipyridin-3-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine

2,4-dipyridin-3-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine (PubChem CID 140838528) has the molecular formula C30H27BN6O2 and a molecular weight of 514.40 g/mol. Its IUPAC name is 2,4-dipyridin-3-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-dipyridin-3-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
PubChem CID140838528
Molecular FormulaC30H27BN6O2
Molecular Weight514.40 g/mol
Exact Mass514.23
IUPAC Name2,4-dipyridin-3-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5cccnc5)nc(-c5cccnc5)n4)cn3)cc2)OC1(C)C
InChIInChI=1S/C30H27BN6O2/c1-29(2)30(3,4)39-31(38-29)24-12-9-20(10-13-24)25-14-11-23(19-34-25)28-36-26(21-7-5-15-32-17-21)35-27(37-28)22-8-6-16-33-18-22/h5-19H,1-4H3
InChIKeyRUXUNPNIUQFABT-UHFFFAOYSA-N
XLogP5.02
TPSA95.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.40
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dipyridin-3-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine?
The IUPAC name of 2,4-dipyridin-3-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine (CID 140838528) is 2,4-dipyridin-3-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-dipyridin-3-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine?
The canonical SMILES for 2,4-dipyridin-3-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine is CC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5cccnc5)nc(-c5cccnc5)n4)cn3)cc2)OC1(C)C.
What is the InChIKey of 2,4-dipyridin-3-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine?
The InChIKey is RUXUNPNIUQFABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BN6O2/c1-29(2)30(3,4)39-31(38-29)24-12-9-20(10-13-24)25-14-11-23(19-34-25)28-36-26(21-7-5-15-32-17-21)35-27(37-28)22-8-6-16-33-18-22/h5-19H,1-4H3.
What are the key properties of 2,4-dipyridin-3-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine?
2,4-dipyridin-3-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine has a molecular weight of 514.40 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dipyridin-3-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine is sourced from PubChem (CID 140838528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).