3-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-d]imidazole

C33H29BN2O2 — CID 89061691

IUPAC3-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-d]imidazole
SMILESCC1(C)OB(c2ccc(-c3nc4c5ccccc5c5ccccc5c4n3-c3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C33H29BN2O2/c1-32(2)33(3,4)38-34(37-32)23-20-18-22(19-21-23)31-35-29-27-16-10-8-14-25(27)26-15-9-11-17-28(26)30(29)36(31)24-12-6-5-7-13-24/h5-21H,1-4H3
InChIKeyFNOBGUBLXGONLO-UHFFFAOYSA-N
MW496.42 g/mol
LogP7.30
Rot. Bonds3

About 3-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-d]imidazole

3-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-d]imidazole (PubChem CID 89061691) has the molecular formula C33H29BN2O2 and a molecular weight of 496.42 g/mol. Its IUPAC name is 3-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name3-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-d]imidazole
PubChem CID89061691
Molecular FormulaC33H29BN2O2
Molecular Weight496.42 g/mol
Exact Mass496.23
IUPAC Name3-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-d]imidazole
SMILESCC1(C)OB(c2ccc(-c3nc4c5ccccc5c5ccccc5c4n3-c3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C33H29BN2O2/c1-32(2)33(3,4)38-34(37-32)23-20-18-22(19-21-23)31-35-29-27-16-10-8-14-25(27)26-15-9-11-17-28(26)30(29)36(31)24-12-6-5-7-13-24/h5-21H,1-4H3
InChIKeyFNOBGUBLXGONLO-UHFFFAOYSA-N
XLogP7.30
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.42
LogP ≤ 57.30
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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Related Compounds

CID 134131230
CID 134131230
CID 134133867
CID 134133867
CID 134134249
CID 134134249
CID 134135179
CID 134135179
CID 134151498
CID 134151498
CID 134151505
CID 134151505
CID 134153279
CID 134153279
CID 44370912
CID 44370912
CID 20771532
CID 20771532
CID 134149333
CID 134149333
CID 136100341
CID 136100341
CID 334304
CID 334304

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-d]imidazole?
The IUPAC name of 3-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-d]imidazole (CID 89061691) is 3-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-d]imidazole.
What is the SMILES notation for 3-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-d]imidazole?
The canonical SMILES for 3-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-d]imidazole is CC1(C)OB(c2ccc(-c3nc4c5ccccc5c5ccccc5c4n3-c3ccccc3)cc2)OC1(C)C.
What is the InChIKey of 3-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-d]imidazole?
The InChIKey is FNOBGUBLXGONLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BN2O2/c1-32(2)33(3,4)38-34(37-32)23-20-18-22(19-21-23)31-35-29-27-16-10-8-14-25(27)26-15-9-11-17-28(26)30(29)36(31)24-12-6-5-7-13-24/h5-21H,1-4H3.
What are the key properties of 3-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-d]imidazole?
3-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-d]imidazole has a molecular weight of 496.42 g/mol, XLogP of 7.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-d]imidazole is sourced from PubChem (CID 89061691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).