2,3-dipyridin-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-f]phenanthridine

C31H27BN4O2 — CID 58037657

IUPAC2,3-dipyridin-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-f]phenanthridine
SMILESCC1(C)OB(c2ccc3c(c2)c2ccccc2n2c(-c4ccccn4)c(-c4ccccn4)nc32)OC1(C)C
InChIInChI=1S/C31H27BN4O2/c1-30(2)31(3,4)38-32(37-30)20-15-16-22-23(19-20)21-11-5-6-14-26(21)36-28(25-13-8-10-18-34-25)27(35-29(22)36)24-12-7-9-17-33-24/h5-19H,1-4H3
InChIKeyCRLIBSBVFJKSCY-UHFFFAOYSA-N
MW498.40 g/mol
LogP6.06
Rot. Bonds3

About 2,3-dipyridin-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-f]phenanthridine

2,3-dipyridin-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-f]phenanthridine (PubChem CID 58037657) has the molecular formula C31H27BN4O2 and a molecular weight of 498.40 g/mol. Its IUPAC name is 2,3-dipyridin-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-f]phenanthridine.

Molecular Properties

Compound Name2,3-dipyridin-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-f]phenanthridine
PubChem CID58037657
Molecular FormulaC31H27BN4O2
Molecular Weight498.40 g/mol
Exact Mass498.22
IUPAC Name2,3-dipyridin-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-f]phenanthridine
SMILESCC1(C)OB(c2ccc3c(c2)c2ccccc2n2c(-c4ccccn4)c(-c4ccccn4)nc32)OC1(C)C
InChIInChI=1S/C31H27BN4O2/c1-30(2)31(3,4)38-32(37-30)20-15-16-22-23(19-20)21-11-5-6-14-26(21)36-28(25-13-8-10-18-34-25)27(35-29(22)36)24-12-7-9-17-33-24/h5-19H,1-4H3
InChIKeyCRLIBSBVFJKSCY-UHFFFAOYSA-N
XLogP6.06
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.40
LogP ≤ 56.06
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 2,3-dipyridin-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-f]phenanthridine?
The IUPAC name of 2,3-dipyridin-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-f]phenanthridine (CID 58037657) is 2,3-dipyridin-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-f]phenanthridine.
What is the SMILES notation for 2,3-dipyridin-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-f]phenanthridine?
The canonical SMILES for 2,3-dipyridin-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-f]phenanthridine is CC1(C)OB(c2ccc3c(c2)c2ccccc2n2c(-c4ccccn4)c(-c4ccccn4)nc32)OC1(C)C.
What is the InChIKey of 2,3-dipyridin-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-f]phenanthridine?
The InChIKey is CRLIBSBVFJKSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BN4O2/c1-30(2)31(3,4)38-32(37-30)20-15-16-22-23(19-20)21-11-5-6-14-26(21)36-28(25-13-8-10-18-34-25)27(35-29(22)36)24-12-7-9-17-33-24/h5-19H,1-4H3.
What are the key properties of 2,3-dipyridin-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-f]phenanthridine?
2,3-dipyridin-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-f]phenanthridine has a molecular weight of 498.40 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dipyridin-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-f]phenanthridine is sourced from PubChem (CID 58037657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).