(6-difluoroboranyloxy-2,7-dimethyl-4,5-dipyridin-2-ylphenanthren-3-yl)oxy-difluoroborane

C26H18B2F4N2O2 — CID 91745780

IUPAC(6-difluoroboranyloxy-2,7-dimethyl-4,5-dipyridin-2-ylphenanthren-3-yl)oxy-difluoroborane
SMILESCc1cc2ccc3cc(C)c(OB(F)F)c(-c4ccccn4)c3c2c(-c2ccccn2)c1OB(F)F
InChIInChI=1S/C26H18B2F4N2O2/c1-15-13-17-9-10-18-14-16(2)26(36-28(31)32)24(20-8-4-6-12-34-20)22(18)21(17)23(25(15)35-27(29)30)19-7-3-5-11-33-19/h3-14H,1-2H3
InChIKeyQLIYGEVKVAXGDV-UHFFFAOYSA-N
MW488.06 g/mol
LogP7.34
Rot. Bonds6

About (6-difluoroboranyloxy-2,7-dimethyl-4,5-dipyridin-2-ylphenanthren-3-yl)oxy-difluoroborane

(6-difluoroboranyloxy-2,7-dimethyl-4,5-dipyridin-2-ylphenanthren-3-yl)oxy-difluoroborane (PubChem CID 91745780) has the molecular formula C26H18B2F4N2O2 and a molecular weight of 488.06 g/mol. Its IUPAC name is (6-difluoroboranyloxy-2,7-dimethyl-4,5-dipyridin-2-ylphenanthren-3-yl)oxy-difluoroborane.

Molecular Properties

Compound Name(6-difluoroboranyloxy-2,7-dimethyl-4,5-dipyridin-2-ylphenanthren-3-yl)oxy-difluoroborane
PubChem CID91745780
Molecular FormulaC26H18B2F4N2O2
Molecular Weight488.06 g/mol
Exact Mass488.15
IUPAC Name(6-difluoroboranyloxy-2,7-dimethyl-4,5-dipyridin-2-ylphenanthren-3-yl)oxy-difluoroborane
SMILESCc1cc2ccc3cc(C)c(OB(F)F)c(-c4ccccn4)c3c2c(-c2ccccn2)c1OB(F)F
InChIInChI=1S/C26H18B2F4N2O2/c1-15-13-17-9-10-18-14-16(2)26(36-28(31)32)24(20-8-4-6-12-34-20)22(18)21(17)23(25(15)35-27(29)30)19-7-3-5-11-33-19/h3-14H,1-2H3
InChIKeyQLIYGEVKVAXGDV-UHFFFAOYSA-N
XLogP7.34
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.06
LogP ≤ 57.34
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'}

Analyze (6-difluoroboranyloxy-2,7-dimethyl-4,5-dipyridin-2-ylphenanthren-3-yl)oxy-difluoroborane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3-Hydroxyphenyl)-1-(pyridin-3-yl)-2-naphthol
CID 24970356
3-(2-Methoxy-6-pyridin-3-yl-1-naphthyl)pyridine
CID 11544136
2-Pyridin-2-ylmethyl-naphthalen-1-ol
CID 15617857
3-[(E)-N-hydroxy-C-[(E)-2-pyridin-3-ylethenyl]carbonimidoyl]naphthalen-2-ol
CID 136094869
3-[(E)-N-hydroxy-C-[(E)-2-pyridin-4-ylethenyl]carbonimidoyl]naphthalen-2-ol
CID 136094870
3-[(E)-N-hydroxy-C-[(E)-2-pyridin-2-ylethenyl]carbonimidoyl]naphthalen-2-ol
CID 136094875
13-Hydroxy-10,16-dipyridin-3-yl-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 146294472
Beryllium, bis(benzo(h)quinolin-10-olato-kappaN1,kappaO10)-, (T-4)-
CID 22596848
1-[(2-Hydroxynaphthalen-1-yl)-pyridin-2-ylmethyl]piperidin-4-ol
CID 56675931
1-[(4-Hydroxyphenyl)-pyridin-2-ylmethyl]naphthalen-2-ol
CID 162646914
1-(Isoquinolin-1-yl)-2-naphthol trifluoromethanesulfonate
CID 11079942
1-(2-Methoxynaphthalen-1-yl)isoquinoline
CID 11055243

Frequently Asked Questions

What is the IUPAC name of (6-difluoroboranyloxy-2,7-dimethyl-4,5-dipyridin-2-ylphenanthren-3-yl)oxy-difluoroborane?
The IUPAC name of (6-difluoroboranyloxy-2,7-dimethyl-4,5-dipyridin-2-ylphenanthren-3-yl)oxy-difluoroborane (CID 91745780) is (6-difluoroboranyloxy-2,7-dimethyl-4,5-dipyridin-2-ylphenanthren-3-yl)oxy-difluoroborane.
What is the SMILES notation for (6-difluoroboranyloxy-2,7-dimethyl-4,5-dipyridin-2-ylphenanthren-3-yl)oxy-difluoroborane?
The canonical SMILES for (6-difluoroboranyloxy-2,7-dimethyl-4,5-dipyridin-2-ylphenanthren-3-yl)oxy-difluoroborane is Cc1cc2ccc3cc(C)c(OB(F)F)c(-c4ccccn4)c3c2c(-c2ccccn2)c1OB(F)F.
What is the InChIKey of (6-difluoroboranyloxy-2,7-dimethyl-4,5-dipyridin-2-ylphenanthren-3-yl)oxy-difluoroborane?
The InChIKey is QLIYGEVKVAXGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18B2F4N2O2/c1-15-13-17-9-10-18-14-16(2)26(36-28(31)32)24(20-8-4-6-12-34-20)22(18)21(17)23(25(15)35-27(29)30)19-7-3-5-11-33-19/h3-14H,1-2H3.
What are the key properties of (6-difluoroboranyloxy-2,7-dimethyl-4,5-dipyridin-2-ylphenanthren-3-yl)oxy-difluoroborane?
(6-difluoroboranyloxy-2,7-dimethyl-4,5-dipyridin-2-ylphenanthren-3-yl)oxy-difluoroborane has a molecular weight of 488.06 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-difluoroboranyloxy-2,7-dimethyl-4,5-dipyridin-2-ylphenanthren-3-yl)oxy-difluoroborane is sourced from PubChem (CID 91745780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).