5-[6-pyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]benzo[f]quinoline

C34H29BN4O2 — CID 140796953

IUPAC5-[6-pyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]benzo[f]quinoline
SMILESCC1(C)OB(c2ccc(-c3nc(-c4cccnc4)cc(-c4cc5ccccc5c5cccnc45)n3)cc2)OC1(C)C
InChIInChI=1S/C34H29BN4O2/c1-33(2)34(3,4)41-35(40-33)25-15-13-22(14-16-25)32-38-29(24-10-7-17-36-21-24)20-30(39-32)28-19-23-9-5-6-11-26(23)27-12-8-18-37-31(27)28/h5-21H,1-4H3
InChIKeyDXBWIWJPHZGJDD-UHFFFAOYSA-N
MW536.44 g/mol
LogP6.87
Rot. Bonds4

About 5-[6-pyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]benzo[f]quinoline

5-[6-pyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]benzo[f]quinoline (PubChem CID 140796953) has the molecular formula C34H29BN4O2 and a molecular weight of 536.44 g/mol. Its IUPAC name is 5-[6-pyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]benzo[f]quinoline.

Molecular Properties

Compound Name5-[6-pyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]benzo[f]quinoline
PubChem CID140796953
Molecular FormulaC34H29BN4O2
Molecular Weight536.44 g/mol
Exact Mass536.24
IUPAC Name5-[6-pyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]benzo[f]quinoline
SMILESCC1(C)OB(c2ccc(-c3nc(-c4cccnc4)cc(-c4cc5ccccc5c5cccnc45)n3)cc2)OC1(C)C
InChIInChI=1S/C34H29BN4O2/c1-33(2)34(3,4)41-35(40-33)25-15-13-22(14-16-25)32-38-29(24-10-7-17-36-21-24)20-30(39-32)28-19-23-9-5-6-11-26(23)27-12-8-18-37-31(27)28/h5-21H,1-4H3
InChIKeyDXBWIWJPHZGJDD-UHFFFAOYSA-N
XLogP6.87
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.44
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-[6-pyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]benzo[f]quinoline?
The IUPAC name of 5-[6-pyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]benzo[f]quinoline (CID 140796953) is 5-[6-pyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]benzo[f]quinoline.
What is the SMILES notation for 5-[6-pyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]benzo[f]quinoline?
The canonical SMILES for 5-[6-pyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]benzo[f]quinoline is CC1(C)OB(c2ccc(-c3nc(-c4cccnc4)cc(-c4cc5ccccc5c5cccnc45)n3)cc2)OC1(C)C.
What is the InChIKey of 5-[6-pyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]benzo[f]quinoline?
The InChIKey is DXBWIWJPHZGJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BN4O2/c1-33(2)34(3,4)41-35(40-33)25-15-13-22(14-16-25)32-38-29(24-10-7-17-36-21-24)20-30(39-32)28-19-23-9-5-6-11-26(23)27-12-8-18-37-31(27)28/h5-21H,1-4H3.
What are the key properties of 5-[6-pyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]benzo[f]quinoline?
5-[6-pyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]benzo[f]quinoline has a molecular weight of 536.44 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-pyridin-3-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]benzo[f]quinoline is sourced from PubChem (CID 140796953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).