7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]quinoline

C33H28BNO2 — CID 140873409

IUPAC7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]quinoline
SMILESCC1(C)OB(c2ccc(-c3ccc4c5ccccc5c5cc6ccccc6nc5c4c3)cc2)OC1(C)C
InChIInChI=1S/C33H28BNO2/c1-32(2)33(3,4)37-34(36-32)24-16-13-21(14-17-24)22-15-18-27-25-10-6-7-11-26(25)29-20-23-9-5-8-12-30(23)35-31(29)28(27)19-22/h5-20H,1-4H3
InChIKeyQBPZUBQRQOVAPA-UHFFFAOYSA-N
MW481.40 g/mol
LogP7.66
Rot. Bonds2

About 7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]quinoline

7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]quinoline (PubChem CID 140873409) has the molecular formula C33H28BNO2 and a molecular weight of 481.40 g/mol. Its IUPAC name is 7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]quinoline.

Molecular Properties

Compound Name7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]quinoline
PubChem CID140873409
Molecular FormulaC33H28BNO2
Molecular Weight481.40 g/mol
Exact Mass481.22
IUPAC Name7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]quinoline
SMILESCC1(C)OB(c2ccc(-c3ccc4c5ccccc5c5cc6ccccc6nc5c4c3)cc2)OC1(C)C
InChIInChI=1S/C33H28BNO2/c1-32(2)33(3,4)37-34(36-32)24-16-13-21(14-17-24)22-15-18-27-25-10-6-7-11-26(25)29-20-23-9-5-8-12-30(23)35-31(29)28(27)19-22/h5-20H,1-4H3
InChIKeyQBPZUBQRQOVAPA-UHFFFAOYSA-N
XLogP7.66
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.40
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]quinoline?
The IUPAC name of 7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]quinoline (CID 140873409) is 7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]quinoline.
What is the SMILES notation for 7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]quinoline?
The canonical SMILES for 7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]quinoline is CC1(C)OB(c2ccc(-c3ccc4c5ccccc5c5cc6ccccc6nc5c4c3)cc2)OC1(C)C.
What is the InChIKey of 7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]quinoline?
The InChIKey is QBPZUBQRQOVAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BNO2/c1-32(2)33(3,4)37-34(36-32)24-16-13-21(14-17-24)22-15-18-27-25-10-6-7-11-26(25)29-20-23-9-5-8-12-30(23)35-31(29)28(27)19-22/h5-20H,1-4H3.
What are the key properties of 7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]quinoline?
7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]quinoline has a molecular weight of 481.40 g/mol, XLogP of 7.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]quinoline is sourced from PubChem (CID 140873409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).