6-phenyl-3-[3-quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine

C44H35BN2O2 — CID 123768360

IUPAC6-phenyl-3-[3-quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine
SMILESCC1(C)OB(c2cc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5ccccc5c34)cc(-c3ccc4ccccc4n3)c2)OC1(C)C
InChIInChI=1S/C44H35BN2O2/c1-43(2)44(3,4)49-45(48-43)34-25-32(24-33(26-34)39-23-20-29-13-9-11-17-38(29)46-39)31-19-21-36-40(27-31)47-42(30-14-6-5-7-15-30)37-22-18-28-12-8-10-16-35(28)41(36)37/h5-27H,1-4H3
InChIKeyRFHLSFWEAYMVLY-UHFFFAOYSA-N
MW634.59 g/mol
LogP10.39
Rot. Bonds4

About 6-phenyl-3-[3-quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine

6-phenyl-3-[3-quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine (PubChem CID 123768360) has the molecular formula C44H35BN2O2 and a molecular weight of 634.59 g/mol. Its IUPAC name is 6-phenyl-3-[3-quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine.

Molecular Properties

Compound Name6-phenyl-3-[3-quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine
PubChem CID123768360
Molecular FormulaC44H35BN2O2
Molecular Weight634.59 g/mol
Exact Mass634.28
IUPAC Name6-phenyl-3-[3-quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine
SMILESCC1(C)OB(c2cc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5ccccc5c34)cc(-c3ccc4ccccc4n3)c2)OC1(C)C
InChIInChI=1S/C44H35BN2O2/c1-43(2)44(3,4)49-45(48-43)34-25-32(24-33(26-34)39-23-20-29-13-9-11-17-38(29)46-39)31-19-21-36-40(27-31)47-42(30-14-6-5-7-15-30)37-22-18-28-12-8-10-16-35(28)41(36)37/h5-27H,1-4H3
InChIKeyRFHLSFWEAYMVLY-UHFFFAOYSA-N
XLogP10.39
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.59
LogP ≤ 510.39
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 6-phenyl-3-[3-quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine?
The IUPAC name of 6-phenyl-3-[3-quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine (CID 123768360) is 6-phenyl-3-[3-quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine.
What is the SMILES notation for 6-phenyl-3-[3-quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine?
The canonical SMILES for 6-phenyl-3-[3-quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine is CC1(C)OB(c2cc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5ccccc5c34)cc(-c3ccc4ccccc4n3)c2)OC1(C)C.
What is the InChIKey of 6-phenyl-3-[3-quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine?
The InChIKey is RFHLSFWEAYMVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35BN2O2/c1-43(2)44(3,4)49-45(48-43)34-25-32(24-33(26-34)39-23-20-29-13-9-11-17-38(29)46-39)31-19-21-36-40(27-31)47-42(30-14-6-5-7-15-30)37-22-18-28-12-8-10-16-35(28)41(36)37/h5-27H,1-4H3.
What are the key properties of 6-phenyl-3-[3-quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine?
6-phenyl-3-[3-quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine has a molecular weight of 634.59 g/mol, XLogP of 10.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-3-[3-quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 123768360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).