5-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-1,10-phenanthroline

C34H29BN4O2 — CID 140796978

IUPAC5-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-1,10-phenanthroline
SMILESCC1(C)OB(c2ccc(-c3nc(-c4ccccc4)cc(-c4cc5cccnc5c5ncccc45)n3)cc2)OC1(C)C
InChIInChI=1S/C34H29BN4O2/c1-33(2)34(3,4)41-35(40-33)25-16-14-23(15-17-25)32-38-28(22-10-6-5-7-11-22)21-29(39-32)27-20-24-12-8-18-36-30(24)31-26(27)13-9-19-37-31/h5-21H,1-4H3
InChIKeyKHLOYRRKBVOQAG-UHFFFAOYSA-N
MW536.44 g/mol
LogP6.87
Rot. Bonds4

About 5-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-1,10-phenanthroline

5-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-1,10-phenanthroline (PubChem CID 140796978) has the molecular formula C34H29BN4O2 and a molecular weight of 536.44 g/mol. Its IUPAC name is 5-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-1,10-phenanthroline
PubChem CID140796978
Molecular FormulaC34H29BN4O2
Molecular Weight536.44 g/mol
Exact Mass536.24
IUPAC Name5-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-1,10-phenanthroline
SMILESCC1(C)OB(c2ccc(-c3nc(-c4ccccc4)cc(-c4cc5cccnc5c5ncccc45)n3)cc2)OC1(C)C
InChIInChI=1S/C34H29BN4O2/c1-33(2)34(3,4)41-35(40-33)25-16-14-23(15-17-25)32-38-28(22-10-6-5-7-11-22)21-29(39-32)27-20-24-12-8-18-36-30(24)31-26(27)13-9-19-37-31/h5-21H,1-4H3
InChIKeyKHLOYRRKBVOQAG-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-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-1,10-phenanthroline?
The IUPAC name of 5-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-1,10-phenanthroline (CID 140796978) is 5-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-1,10-phenanthroline.
What is the SMILES notation for 5-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-1,10-phenanthroline?
The canonical SMILES for 5-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-1,10-phenanthroline is CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)cc(-c4cc5cccnc5c5ncccc45)n3)cc2)OC1(C)C.
What is the InChIKey of 5-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-1,10-phenanthroline?
The InChIKey is KHLOYRRKBVOQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BN4O2/c1-33(2)34(3,4)41-35(40-33)25-16-14-23(15-17-25)32-38-28(22-10-6-5-7-11-22)21-29(39-32)27-20-24-12-8-18-36-30(24)31-26(27)13-9-19-37-31/h5-21H,1-4H3.
What are the key properties of 5-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-1,10-phenanthroline?
5-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-1,10-phenanthroline 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-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-1,10-phenanthroline is sourced from PubChem (CID 140796978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).