4',4'-dibromo-1,3-ditert-butyl-3'-[2,6-di(propan-2-yl)phenyl]-4,4-dimethylspiro[1,3-diaza-2λ5-phospha-4-silacyclobutane-2,6'-3-aza-6λ5-phospha-4-sila-5-boratricyclo[6.2.1.02,7]undeca-2(7),5-diene]

C29H49BBr2N3PSi2 — CID 177465765

IUPAC4',4'-dibromo-1,3-ditert-butyl-3'-[2,6-di(propan-2-yl)phenyl]-4,4-dimethylspiro[1,3-diaza-2λ5-phospha-4-silacyclobutane-2,6'-3-aza-6λ5-phospha-4-sila-5-boratricyclo[6.2.1.02,7]undeca-2(7),5-diene]
SMILESCC(C)c1cccc(C(C)C)c1N1C2=C(C3CCC2C3)P2(=B[Si]1(Br)Br)N(C(C)(C)C)[Si](C)(C)N2C(C)(C)C
InChIInChI=1S/C29H49BBr2N3PSi2/c1-19(2)23-14-13-15-24(20(3)4)26(23)33-25-21-16-17-22(18-21)27(25)36(30-38(33,31)32)34(28(5,6)7)37(11,12)35(36)29(8,9)10/h13-15,19-22H,16-18H2,1-12H3
InChIKeyLZPHOUPTDULFOX-UHFFFAOYSA-N
MW697.50 g/mol
LogP10.00
Rot. Bonds3

About 4',4'-dibromo-1,3-ditert-butyl-3'-[2,6-di(propan-2-yl)phenyl]-4,4-dimethylspiro[1,3-diaza-2λ5-phospha-4-silacyclobutane-2,6'-3-aza-6λ5-phospha-4-sila-5-boratricyclo[6.2.1.02,7]undeca-2(7),5-diene]

4',4'-dibromo-1,3-ditert-butyl-3'-[2,6-di(propan-2-yl)phenyl]-4,4-dimethylspiro[1,3-diaza-2λ5-phospha-4-silacyclobutane-2,6'-3-aza-6λ5-phospha-4-sila-5-boratricyclo[6.2.1.02,7]undeca-2(7),5-diene] (PubChem CID 177465765) has the molecular formula C29H49BBr2N3PSi2 and a molecular weight of 697.50 g/mol. Its IUPAC name is 4',4'-dibromo-1,3-ditert-butyl-3'-[2,6-di(propan-2-yl)phenyl]-4,4-dimethylspiro[1,3-diaza-2λ5-phospha-4-silacyclobutane-2,6'-3-aza-6λ5-phospha-4-sila-5-boratricyclo[6.2.1.02,7]undeca-2(7),5-diene].

Molecular Properties

Compound Name4',4'-dibromo-1,3-ditert-butyl-3'-[2,6-di(propan-2-yl)phenyl]-4,4-dimethylspiro[1,3-diaza-2λ5-phospha-4-silacyclobutane-2,6'-3-aza-6λ5-phospha-4-sila-5-boratricyclo[6.2.1.02,7]undeca-2(7),5-diene]
PubChem CID177465765
Molecular FormulaC29H49BBr2N3PSi2
Molecular Weight697.50 g/mol
Exact Mass695.17
IUPAC Name4',4'-dibromo-1,3-ditert-butyl-3'-[2,6-di(propan-2-yl)phenyl]-4,4-dimethylspiro[1,3-diaza-2λ5-phospha-4-silacyclobutane-2,6'-3-aza-6λ5-phospha-4-sila-5-boratricyclo[6.2.1.02,7]undeca-2(7),5-diene]
SMILESCC(C)c1cccc(C(C)C)c1N1C2=C(C3CCC2C3)P2(=B[Si]1(Br)Br)N(C(C)(C)C)[Si](C)(C)N2C(C)(C)C
InChIInChI=1S/C29H49BBr2N3PSi2/c1-19(2)23-14-13-15-24(20(3)4)26(23)33-25-21-16-17-22(18-21)27(25)36(30-38(33,31)32)34(28(5,6)7)37(11,12)35(36)29(8,9)10/h13-15,19-22H,16-18H2,1-12H3
InChIKeyLZPHOUPTDULFOX-UHFFFAOYSA-N
XLogP10.00
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.50
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4',4'-dibromo-1,3-ditert-butyl-3'-[2,6-di(propan-2-yl)phenyl]-4,4-dimethylspiro[1,3-diaza-2λ5-phospha-4-silacyclobutane-2,6'-3-aza-6λ5-phospha-4-sila-5-boratricyclo[6.2.1.02,7]undeca-2(7),5-diene] with MolForge

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Related Compounds

3-[1,3-ditert-butyl-4,4-dimethyl-2-[oxosilylidene(phenyl)methyl]-1,3,2λ5,4-diazaphosphasiletidin-2-ylidene]-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine
CID 132534278
4-[2,6-di(propan-2-yl)phenyl]cyclohexan-1-amine
CID 23498005
1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane
CID 20681040
(3R,6S,9R)-8-[2,6-di(propan-2-yl)phenyl]-9,14,15-triphenyl-10,13-di(propan-2-yl)-8,10,13-triaza-1-phospha-9-silatetracyclo[7.4.2.13,6.02,7]hexadeca-2(7),14-diene
CID 139114707
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-triazole
CID 67468757
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]palladium;hydrate
CID 141164951
(4S,5S)-4,5-ditert-butyl-1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(1S,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy-2-sulfido-1,3,2-diazaphospholidin-2-ium
CID 102589152
N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine
CID 121355279
(2S)-2-[3-[2,6-di(propan-2-yl)phenyl]imidazolidin-1-yl]-3,3-dimethylbutan-1-ol
CID 134943461
lithium [1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-4-yl]-(4-tert-butylphenyl)azanide
CID 102502883
1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane
CID 16714946
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-iodosilyl]-iodosilane
CID 177492697

Frequently Asked Questions

What is the IUPAC name of 4',4'-dibromo-1,3-ditert-butyl-3'-[2,6-di(propan-2-yl)phenyl]-4,4-dimethylspiro[1,3-diaza-2λ5-phospha-4-silacyclobutane-2,6'-3-aza-6λ5-phospha-4-sila-5-boratricyclo[6.2.1.02,7]undeca-2(7),5-diene]?
The IUPAC name of 4',4'-dibromo-1,3-ditert-butyl-3'-[2,6-di(propan-2-yl)phenyl]-4,4-dimethylspiro[1,3-diaza-2λ5-phospha-4-silacyclobutane-2,6'-3-aza-6λ5-phospha-4-sila-5-boratricyclo[6.2.1.02,7]undeca-2(7),5-diene] (CID 177465765) is 4',4'-dibromo-1,3-ditert-butyl-3'-[2,6-di(propan-2-yl)phenyl]-4,4-dimethylspiro[1,3-diaza-2λ5-phospha-4-silacyclobutane-2,6'-3-aza-6λ5-phospha-4-sila-5-boratricyclo[6.2.1.02,7]undeca-2(7),5-diene].
What is the SMILES notation for 4',4'-dibromo-1,3-ditert-butyl-3'-[2,6-di(propan-2-yl)phenyl]-4,4-dimethylspiro[1,3-diaza-2λ5-phospha-4-silacyclobutane-2,6'-3-aza-6λ5-phospha-4-sila-5-boratricyclo[6.2.1.02,7]undeca-2(7),5-diene]?
The canonical SMILES for 4',4'-dibromo-1,3-ditert-butyl-3'-[2,6-di(propan-2-yl)phenyl]-4,4-dimethylspiro[1,3-diaza-2λ5-phospha-4-silacyclobutane-2,6'-3-aza-6λ5-phospha-4-sila-5-boratricyclo[6.2.1.02,7]undeca-2(7),5-diene] is CC(C)c1cccc(C(C)C)c1N1C2=C(C3CCC2C3)P2(=B[Si]1(Br)Br)N(C(C)(C)C)[Si](C)(C)N2C(C)(C)C.
What is the InChIKey of 4',4'-dibromo-1,3-ditert-butyl-3'-[2,6-di(propan-2-yl)phenyl]-4,4-dimethylspiro[1,3-diaza-2λ5-phospha-4-silacyclobutane-2,6'-3-aza-6λ5-phospha-4-sila-5-boratricyclo[6.2.1.02,7]undeca-2(7),5-diene]?
The InChIKey is LZPHOUPTDULFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49BBr2N3PSi2/c1-19(2)23-14-13-15-24(20(3)4)26(23)33-25-21-16-17-22(18-21)27(25)36(30-38(33,31)32)34(28(5,6)7)37(11,12)35(36)29(8,9)10/h13-15,19-22H,16-18H2,1-12H3.
What are the key properties of 4',4'-dibromo-1,3-ditert-butyl-3'-[2,6-di(propan-2-yl)phenyl]-4,4-dimethylspiro[1,3-diaza-2λ5-phospha-4-silacyclobutane-2,6'-3-aza-6λ5-phospha-4-sila-5-boratricyclo[6.2.1.02,7]undeca-2(7),5-diene]?
4',4'-dibromo-1,3-ditert-butyl-3'-[2,6-di(propan-2-yl)phenyl]-4,4-dimethylspiro[1,3-diaza-2λ5-phospha-4-silacyclobutane-2,6'-3-aza-6λ5-phospha-4-sila-5-boratricyclo[6.2.1.02,7]undeca-2(7),5-diene] has a molecular weight of 697.50 g/mol, XLogP of 10.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4',4'-dibromo-1,3-ditert-butyl-3'-[2,6-di(propan-2-yl)phenyl]-4,4-dimethylspiro[1,3-diaza-2λ5-phospha-4-silacyclobutane-2,6'-3-aza-6λ5-phospha-4-sila-5-boratricyclo[6.2.1.02,7]undeca-2(7),5-diene] is sourced from PubChem (CID 177465765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).