N-[bromo-[2,6-di(propan-2-yl)anilino]boranyl]-2,6-di(propan-2-yl)aniline

C24H36BBrN2 — CID 139128549

IUPACN-[bromo-[2,6-di(propan-2-yl)anilino]boranyl]-2,6-di(propan-2-yl)aniline
SMILESCC(C)c1cccc(C(C)C)c1NB(Br)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C24H36BBrN2/c1-15(2)19-11-9-12-20(16(3)4)23(19)27-25(26)28-24-21(17(5)6)13-10-14-22(24)18(7)8/h9-18,27-28H,1-8H3
InChIKeyXZBVJHPAHGXEQX-UHFFFAOYSA-N
MW443.28 g/mol
LogP8.08
Rot. Bonds8

About N-[bromo-[2,6-di(propan-2-yl)anilino]boranyl]-2,6-di(propan-2-yl)aniline

N-[bromo-[2,6-di(propan-2-yl)anilino]boranyl]-2,6-di(propan-2-yl)aniline (PubChem CID 139128549) has the molecular formula C24H36BBrN2 and a molecular weight of 443.28 g/mol. Its IUPAC name is N-[bromo-[2,6-di(propan-2-yl)anilino]boranyl]-2,6-di(propan-2-yl)aniline.

Molecular Properties

Compound NameN-[bromo-[2,6-di(propan-2-yl)anilino]boranyl]-2,6-di(propan-2-yl)aniline
PubChem CID139128549
Molecular FormulaC24H36BBrN2
Molecular Weight443.28 g/mol
Exact Mass442.22
IUPAC NameN-[bromo-[2,6-di(propan-2-yl)anilino]boranyl]-2,6-di(propan-2-yl)aniline
SMILESCC(C)c1cccc(C(C)C)c1NB(Br)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C24H36BBrN2/c1-15(2)19-11-9-12-20(16(3)4)23(19)27-25(26)28-24-21(17(5)6)13-10-14-22(24)18(7)8/h9-18,27-28H,1-8H3
InChIKeyXZBVJHPAHGXEQX-UHFFFAOYSA-N
XLogP8.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.28
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2,6-di(propan-2-yl)anilino]-di(propan-2-yl)silyl]-2,6-di(propan-2-yl)aniline
CID 139132579
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
CID 87997541
CID 87997541
2,6-di(propan-2-yl)-N-[(Z)-prop-1-enyl]aniline
CID 130282228
N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 729062
1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylurea
CID 142150395
2,6-di(propan-2-yl)phenol;silver
CID 174803720
2-bromo-3-propan-2-ylphenol
CID 23114133
N-[2,6-di(propan-2-yl)phenyl]benzamide
CID 709320
N-(1-phenylethenyl)-2,6-di(propan-2-yl)aniline
CID 102155026
2-chloro-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 2363774
6-bromo-N-[2,6-di(propan-2-yl)phenyl]pyridin-2-amine
CID 22292710

Frequently Asked Questions

What is the IUPAC name of N-[bromo-[2,6-di(propan-2-yl)anilino]boranyl]-2,6-di(propan-2-yl)aniline?
The IUPAC name of N-[bromo-[2,6-di(propan-2-yl)anilino]boranyl]-2,6-di(propan-2-yl)aniline (CID 139128549) is N-[bromo-[2,6-di(propan-2-yl)anilino]boranyl]-2,6-di(propan-2-yl)aniline.
What is the SMILES notation for N-[bromo-[2,6-di(propan-2-yl)anilino]boranyl]-2,6-di(propan-2-yl)aniline?
The canonical SMILES for N-[bromo-[2,6-di(propan-2-yl)anilino]boranyl]-2,6-di(propan-2-yl)aniline is CC(C)c1cccc(C(C)C)c1NB(Br)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of N-[bromo-[2,6-di(propan-2-yl)anilino]boranyl]-2,6-di(propan-2-yl)aniline?
The InChIKey is XZBVJHPAHGXEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36BBrN2/c1-15(2)19-11-9-12-20(16(3)4)23(19)27-25(26)28-24-21(17(5)6)13-10-14-22(24)18(7)8/h9-18,27-28H,1-8H3.
What are the key properties of N-[bromo-[2,6-di(propan-2-yl)anilino]boranyl]-2,6-di(propan-2-yl)aniline?
N-[bromo-[2,6-di(propan-2-yl)anilino]boranyl]-2,6-di(propan-2-yl)aniline has a molecular weight of 443.28 g/mol, XLogP of 8.08, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bromo-[2,6-di(propan-2-yl)anilino]boranyl]-2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 139128549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).