6-phenyl-8-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine

C40H33BN2O2 — CID 123138228

IUPAC6-phenyl-8-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine
SMILESCC1(C)OB(c2cc(-c3cccnc3)cc(-c3cc4c(-c5ccccc5)nc5ccccc5c4c4ccccc34)c2)OC1(C)C
InChIInChI=1S/C40H33BN2O2/c1-39(2)40(3,4)45-41(44-39)30-22-28(27-15-12-20-42-25-27)21-29(23-30)34-24-35-37(32-17-9-8-16-31(32)34)33-18-10-11-19-36(33)43-38(35)26-13-6-5-7-14-26/h5-25H,1-4H3
InChIKeyRBNLEPNMYSIPIK-UHFFFAOYSA-N
MW584.53 g/mol
LogP9.24
Rot. Bonds4

About 6-phenyl-8-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine

6-phenyl-8-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine (PubChem CID 123138228) has the molecular formula C40H33BN2O2 and a molecular weight of 584.53 g/mol. Its IUPAC name is 6-phenyl-8-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine.

Molecular Properties

Compound Name6-phenyl-8-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine
PubChem CID123138228
Molecular FormulaC40H33BN2O2
Molecular Weight584.53 g/mol
Exact Mass584.26
IUPAC Name6-phenyl-8-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine
SMILESCC1(C)OB(c2cc(-c3cccnc3)cc(-c3cc4c(-c5ccccc5)nc5ccccc5c4c4ccccc34)c2)OC1(C)C
InChIInChI=1S/C40H33BN2O2/c1-39(2)40(3,4)45-41(44-39)30-22-28(27-15-12-20-42-25-27)21-29(23-30)34-24-35-37(32-17-9-8-16-31(32)34)33-18-10-11-19-36(33)43-38(35)26-13-6-5-7-14-26/h5-25H,1-4H3
InChIKeyRBNLEPNMYSIPIK-UHFFFAOYSA-N
XLogP9.24
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.53
LogP ≤ 59.24
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-8-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine?
The IUPAC name of 6-phenyl-8-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine (CID 123138228) is 6-phenyl-8-[3-pyridin-3-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-8-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine?
The canonical SMILES for 6-phenyl-8-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine is CC1(C)OB(c2cc(-c3cccnc3)cc(-c3cc4c(-c5ccccc5)nc5ccccc5c4c4ccccc34)c2)OC1(C)C.
What is the InChIKey of 6-phenyl-8-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine?
The InChIKey is RBNLEPNMYSIPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33BN2O2/c1-39(2)40(3,4)45-41(44-39)30-22-28(27-15-12-20-42-25-27)21-29(23-30)34-24-35-37(32-17-9-8-16-31(32)34)33-18-10-11-19-36(33)43-38(35)26-13-6-5-7-14-26/h5-25H,1-4H3.
What are the key properties of 6-phenyl-8-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine?
6-phenyl-8-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine has a molecular weight of 584.53 g/mol, XLogP of 9.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-8-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 123138228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).