4-bromo-15-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

C26H23BBrNO2 — CID 90132671

IUPAC4-bromo-15-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
SMILESCC1(C)OB(c2ccc3c4c2ccc2c(Br)ccc(c24)n3-c2ccccc2)OC1(C)C
InChIInChI=1S/C26H23BBrNO2/c1-25(2)26(3,4)31-27(30-25)19-12-14-21-23-17(19)10-11-18-20(28)13-15-22(24(18)23)29(21)16-8-6-5-7-9-16/h5-15H,1-4H3
InChIKeyBHHBXEMYYWILJH-UHFFFAOYSA-N
MW472.19 g/mol
LogP6.44
Rot. Bonds2

About 4-bromo-15-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

4-bromo-15-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (PubChem CID 90132671) has the molecular formula C26H23BBrNO2 and a molecular weight of 472.19 g/mol. Its IUPAC name is 4-bromo-15-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.

Molecular Properties

Compound Name4-bromo-15-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
PubChem CID90132671
Molecular FormulaC26H23BBrNO2
Molecular Weight472.19 g/mol
Exact Mass471.10
IUPAC Name4-bromo-15-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
SMILESCC1(C)OB(c2ccc3c4c2ccc2c(Br)ccc(c24)n3-c2ccccc2)OC1(C)C
InChIInChI=1S/C26H23BBrNO2/c1-25(2)26(3,4)31-27(30-25)19-12-14-21-23-17(19)10-11-18-20(28)13-15-22(24(18)23)29(21)16-8-6-5-7-9-16/h5-15H,1-4H3
InChIKeyBHHBXEMYYWILJH-UHFFFAOYSA-N
XLogP6.44
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.19
LogP ≤ 56.44
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_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-15-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The IUPAC name of 4-bromo-15-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (CID 90132671) is 4-bromo-15-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.
What is the SMILES notation for 4-bromo-15-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The canonical SMILES for 4-bromo-15-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is CC1(C)OB(c2ccc3c4c2ccc2c(Br)ccc(c24)n3-c2ccccc2)OC1(C)C.
What is the InChIKey of 4-bromo-15-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The InChIKey is BHHBXEMYYWILJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BBrNO2/c1-25(2)26(3,4)31-27(30-25)19-12-14-21-23-17(19)10-11-18-20(28)13-15-22(24(18)23)29(21)16-8-6-5-7-9-16/h5-15H,1-4H3.
What are the key properties of 4-bromo-15-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
4-bromo-15-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene has a molecular weight of 472.19 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-15-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is sourced from PubChem (CID 90132671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).