ditert-butyl(1,10-phenanthrolin-2-ylmethyl)phosphane

C21H27N2P — CID 122456424

IUPACditert-butyl(1,10-phenanthrolin-2-ylmethyl)phosphane
SMILESCC(C)(C)P(Cc1ccc2ccc3cccnc3c2n1)C(C)(C)C
InChIInChI=1S/C21H27N2P/c1-20(2,3)24(21(4,5)6)14-17-12-11-16-10-9-15-8-7-13-22-18(15)19(16)23-17/h7-13H,14H2,1-6H3
InChIKeyNREBYUJQBQLNSI-UHFFFAOYSA-N
MW338.44 g/mol
LogP6.36
Rot. Bonds2

About ditert-butyl(1,10-phenanthrolin-2-ylmethyl)phosphane

ditert-butyl(1,10-phenanthrolin-2-ylmethyl)phosphane (PubChem CID 122456424) has the molecular formula C21H27N2P and a molecular weight of 338.44 g/mol. Its IUPAC name is ditert-butyl(1,10-phenanthrolin-2-ylmethyl)phosphane.

Molecular Properties

Compound Nameditert-butyl(1,10-phenanthrolin-2-ylmethyl)phosphane
PubChem CID122456424
Molecular FormulaC21H27N2P
Molecular Weight338.44 g/mol
Exact Mass338.19
IUPAC Nameditert-butyl(1,10-phenanthrolin-2-ylmethyl)phosphane
SMILESCC(C)(C)P(Cc1ccc2ccc3cccnc3c2n1)C(C)(C)C
InChIInChI=1S/C21H27N2P/c1-20(2,3)24(21(4,5)6)14-17-12-11-16-10-9-15-8-7-13-22-18(15)19(16)23-17/h7-13H,14H2,1-6H3
InChIKeyNREBYUJQBQLNSI-UHFFFAOYSA-N
XLogP6.36
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.44
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]-1,10-phenanthroline
CID 139174668
2-heptyl-1,10-phenanthroline
CID 150280165
bis(1,10-phenanthroline);dihydrobromide
CID 70430219
1,10-phenanthroline;samarium
CID 174616745
osmium;tris(1,10-phenanthroline)
CID 14251798
iridium(3+);1,10-phenanthroline
CID 175702049
CID 58385596
CID 58385596
europium;1,10-phenanthroline
CID 20606755
bis(1,10-phenanthroline);ruthenium
CID 15001085
1,10-phenanthrolin-2-ylmethyl(phenyl)diazene
CID 91192293
2-(2-quinolin-2-ylethyl)-1,10-phenanthroline;hydrochloride
CID 70116348
diiodo(dimethyl)stannane;1,10-phenanthroline
CID 4611650

Frequently Asked Questions

What is the IUPAC name of ditert-butyl(1,10-phenanthrolin-2-ylmethyl)phosphane?
The IUPAC name of ditert-butyl(1,10-phenanthrolin-2-ylmethyl)phosphane (CID 122456424) is ditert-butyl(1,10-phenanthrolin-2-ylmethyl)phosphane.
What is the SMILES notation for ditert-butyl(1,10-phenanthrolin-2-ylmethyl)phosphane?
The canonical SMILES for ditert-butyl(1,10-phenanthrolin-2-ylmethyl)phosphane is CC(C)(C)P(Cc1ccc2ccc3cccnc3c2n1)C(C)(C)C.
What is the InChIKey of ditert-butyl(1,10-phenanthrolin-2-ylmethyl)phosphane?
The InChIKey is NREBYUJQBQLNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N2P/c1-20(2,3)24(21(4,5)6)14-17-12-11-16-10-9-15-8-7-13-22-18(15)19(16)23-17/h7-13H,14H2,1-6H3.
What are the key properties of ditert-butyl(1,10-phenanthrolin-2-ylmethyl)phosphane?
ditert-butyl(1,10-phenanthrolin-2-ylmethyl)phosphane has a molecular weight of 338.44 g/mol, XLogP of 6.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl(1,10-phenanthrolin-2-ylmethyl)phosphane is sourced from PubChem (CID 122456424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).