[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]boranylideneborane

C40H64B2N2 — CID 102338200

IUPAC[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]boranylideneborane
SMILESCC(C)c1cccc(C(C)C)c1N1C(/B=B/C2N(c3c(C(C)C)cccc3C(C)C)C(C)(C)CC2(C)C)C(C)(C)CC1(C)C
InChIInChI=1S/C40H64B2N2/c1-25(2)29-19-17-20-30(26(3)4)33(29)43-35(37(9,10)23-39(43,13)14)41-42-36-38(11,12)24-40(15,16)44(36)34-31(27(5)6)21-18-22-32(34)28(7)8/h17-22,25-28,35-36H,23-24H2,1-16H3
InChIKeyNYIUHSAKVCVDJK-UHFFFAOYSA-N
MW594.59 g/mol
LogP10.89
Rot. Bonds8

About [1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]boranylideneborane

[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]boranylideneborane (PubChem CID 102338200) has the molecular formula C40H64B2N2 and a molecular weight of 594.59 g/mol. Its IUPAC name is [1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]boranylideneborane.

Molecular Properties

Compound Name[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]boranylideneborane
PubChem CID102338200
Molecular FormulaC40H64B2N2
Molecular Weight594.59 g/mol
Exact Mass594.53
IUPAC Name[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]boranylideneborane
SMILESCC(C)c1cccc(C(C)C)c1N1C(/B=B/C2N(c3c(C(C)C)cccc3C(C)C)C(C)(C)CC2(C)C)C(C)(C)CC1(C)C
InChIInChI=1S/C40H64B2N2/c1-25(2)29-19-17-20-30(26(3)4)33(29)43-35(37(9,10)23-39(43,13)14)41-42-36-38(11,12)24-40(15,16)44(36)34-31(27(5)6)21-18-22-32(34)28(7)8/h17-22,25-28,35-36H,23-24H2,1-16H3
InChIKeyNYIUHSAKVCVDJK-UHFFFAOYSA-N
XLogP10.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.59
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4,5-pentamethylpyrrolidine
CID 155647792
1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-5-(trichloromethyl)pyrrolidine
CID 132545970
5-[amino-(2,3,5,6-tetramethylphenyl)boranyl]-1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidine
CID 146673220
1,3-bis[2,6-di(propan-2-yl)phenyl]-4,4-dimethylimidazolidine
CID 71019583
5'-tert-butyl-1'-[2,6-di(propan-2-yl)phenyl]-2',2'-dimethylspiro[adamantane-2,4'-pyrrolidine]
CID 171439138
[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-ylidene]phosphanide
CID 139125846
1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane
CID 20681040
2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azaspiro[4.5]decane-1-thione
CID 139160540
(4S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-phenylpyrrolidine
CID 171726440
1-tert-butyl-2-[2,6-di(propan-2-yl)phenyl]-3,3,9-trimethyl-6-propan-2-yl-2-azaspiro[4.5]decane
CID 171439150
(4R)-1-[2,6-di(propan-2-yl)phenyl]-4-ethyl-2,2-dimethyl-4-propylpyrrolidine
CID 145493199
[1-(2-methyl-6-propan-2-ylphenyl)-3,6-dihydro-2H-pyridin-4-yl]methanamine
CID 117003430

Frequently Asked Questions

What is the IUPAC name of [1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]boranylideneborane?
The IUPAC name of [1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]boranylideneborane (CID 102338200) is [1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]boranylideneborane.
What is the SMILES notation for [1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]boranylideneborane?
The canonical SMILES for [1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]boranylideneborane is CC(C)c1cccc(C(C)C)c1N1C(/B=B/C2N(c3c(C(C)C)cccc3C(C)C)C(C)(C)CC2(C)C)C(C)(C)CC1(C)C.
What is the InChIKey of [1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]boranylideneborane?
The InChIKey is NYIUHSAKVCVDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64B2N2/c1-25(2)29-19-17-20-30(26(3)4)33(29)43-35(37(9,10)23-39(43,13)14)41-42-36-38(11,12)24-40(15,16)44(36)34-31(27(5)6)21-18-22-32(34)28(7)8/h17-22,25-28,35-36H,23-24H2,1-16H3.
What are the key properties of [1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]boranylideneborane?
[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]boranylideneborane has a molecular weight of 594.59 g/mol, XLogP of 10.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]boranylideneborane is sourced from PubChem (CID 102338200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).