2-tert-butyl-1-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-3H-2,1-benzazaborole-1,3-diamine

C35H50BN3 — CID 71663425

IUPAC2-tert-butyl-1-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-3H-2,1-benzazaborole-1,3-diamine
SMILESCC(C)c1cccc(C(C)C)c1NB1c2ccccc2C(Nc2c(C(C)C)cccc2C(C)C)N1C(C)(C)C
InChIInChI=1S/C35H50BN3/c1-22(2)26-17-14-18-27(23(3)4)32(26)37-34-30-16-12-13-21-31(30)36(39(34)35(9,10)11)38-33-28(24(5)6)19-15-20-29(33)25(7)8/h12-25,34,37-38H,1-11H3
InChIKeyXIXGPCRUMULAKJ-UHFFFAOYSA-N
MW523.62 g/mol
LogP9.21
Rot. Bonds8

About 2-tert-butyl-1-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-3H-2,1-benzazaborole-1,3-diamine

2-tert-butyl-1-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-3H-2,1-benzazaborole-1,3-diamine (PubChem CID 71663425) has the molecular formula C35H50BN3 and a molecular weight of 523.62 g/mol. Its IUPAC name is 2-tert-butyl-1-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-3H-2,1-benzazaborole-1,3-diamine.

Molecular Properties

Compound Name2-tert-butyl-1-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-3H-2,1-benzazaborole-1,3-diamine
PubChem CID71663425
Molecular FormulaC35H50BN3
Molecular Weight523.62 g/mol
Exact Mass523.41
IUPAC Name2-tert-butyl-1-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-3H-2,1-benzazaborole-1,3-diamine
SMILESCC(C)c1cccc(C(C)C)c1NB1c2ccccc2C(Nc2c(C(C)C)cccc2C(C)C)N1C(C)(C)C
InChIInChI=1S/C35H50BN3/c1-22(2)26-17-14-18-27(23(3)4)32(26)37-34-30-16-12-13-21-31(30)36(39(34)35(9,10)11)38-33-28(24(5)6)19-15-20-29(33)25(7)8/h12-25,34,37-38H,1-11H3
InChIKeyXIXGPCRUMULAKJ-UHFFFAOYSA-N
XLogP9.21
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.62
LogP ≤ 59.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-3H-2,1-benzazaborole-1,3-diamine?
The IUPAC name of 2-tert-butyl-1-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-3H-2,1-benzazaborole-1,3-diamine (CID 71663425) is 2-tert-butyl-1-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-3H-2,1-benzazaborole-1,3-diamine.
What is the SMILES notation for 2-tert-butyl-1-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-3H-2,1-benzazaborole-1,3-diamine?
The canonical SMILES for 2-tert-butyl-1-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-3H-2,1-benzazaborole-1,3-diamine is CC(C)c1cccc(C(C)C)c1NB1c2ccccc2C(Nc2c(C(C)C)cccc2C(C)C)N1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-3H-2,1-benzazaborole-1,3-diamine?
The InChIKey is XIXGPCRUMULAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50BN3/c1-22(2)26-17-14-18-27(23(3)4)32(26)37-34-30-16-12-13-21-31(30)36(39(34)35(9,10)11)38-33-28(24(5)6)19-15-20-29(33)25(7)8/h12-25,34,37-38H,1-11H3.
What are the key properties of 2-tert-butyl-1-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-3H-2,1-benzazaborole-1,3-diamine?
2-tert-butyl-1-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-3H-2,1-benzazaborole-1,3-diamine has a molecular weight of 523.62 g/mol, XLogP of 9.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-3H-2,1-benzazaborole-1,3-diamine is sourced from PubChem (CID 71663425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).