3,6-ditert-butyl-1-methylbenzimidazolo[2,1-f][1,6]naphthyridine;ethane;ethyl(methylidene)phosphane

C28H40N3P — CID 144631358

IUPAC3,6-ditert-butyl-1-methylbenzimidazolo[2,1-f][1,6]naphthyridine;ethane;ethyl(methylidene)phosphane
SMILESC=PCC.CC.Cc1cc(C(C)(C)C)nc2cc(C(C)(C)C)n3c4ccccc4nc3c12
InChIInChI=1S/C23H27N3.C3H7P.C2H6/c1-14-12-18(22(2,3)4)24-16-13-19(23(5,6)7)26-17-11-9-8-10-15(17)25-21(26)20(14)16;1-3-4-2;1-2/h8-13H,1-7H3;2-3H2,1H3;1-2H3
InChIKeyGTSDJWYREMVOMH-UHFFFAOYSA-N
MW449.62 g/mol
LogP8.35
Rot. Bonds1

About 3,6-ditert-butyl-1-methylbenzimidazolo[2,1-f][1,6]naphthyridine;ethane;ethyl(methylidene)phosphane

3,6-ditert-butyl-1-methylbenzimidazolo[2,1-f][1,6]naphthyridine;ethane;ethyl(methylidene)phosphane (PubChem CID 144631358) has the molecular formula C28H40N3P and a molecular weight of 449.62 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-methylbenzimidazolo[2,1-f][1,6]naphthyridine;ethane;ethyl(methylidene)phosphane.

Molecular Properties

Compound Name3,6-ditert-butyl-1-methylbenzimidazolo[2,1-f][1,6]naphthyridine;ethane;ethyl(methylidene)phosphane
PubChem CID144631358
Molecular FormulaC28H40N3P
Molecular Weight449.62 g/mol
Exact Mass449.30
IUPAC Name3,6-ditert-butyl-1-methylbenzimidazolo[2,1-f][1,6]naphthyridine;ethane;ethyl(methylidene)phosphane
SMILESC=PCC.CC.Cc1cc(C(C)(C)C)nc2cc(C(C)(C)C)n3c4ccccc4nc3c12
InChIInChI=1S/C23H27N3.C3H7P.C2H6/c1-14-12-18(22(2,3)4)24-16-13-19(23(5,6)7)26-17-11-9-8-10-15(17)25-21(26)20(14)16;1-3-4-2;1-2/h8-13H,1-7H3;2-3H2,1H3;1-2H3
InChIKeyGTSDJWYREMVOMH-UHFFFAOYSA-N
XLogP8.35
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,6-ditert-butyl-1H-benzimidazolo[2,1-a][2,7]naphthyridin-1-ide;iridium
CID 140687846
6-tert-butylbenzimidazolo[2,1-a]isoquinoline;ethane;pent-2-ene
CID 144642796
butane;6-tert-butylbenzimidazolo[1,2-c]quinazoline;ethane;ethene
CID 145369484
6-tert-butyl-1H-benzimidazolo[2,1-a]isoquinolin-1-ide;9-tert-butyl-1H-benzimidazolo[2,1-a]isoquinolin-1-ide;6-tert-butyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;3-tert-butyl-9,10-dimethyl-1H-benzimidazolo[2,1-f][1,6]naphthyridin-1-ide;3,6-ditert-butyl-1H-benzimidazolo[2,1-f][1,6]naphthyridin-1-ide;pentakis(iridium)
CID 159757292
6-tert-butyl-3-methylbenzimidazolo[1,2-c]quinazoline
CID 70651848
butane;6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazoline;ethane
CID 144768129
ethane;4-methyl-17-thia-1,8,15,19-tetrazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene
CID 145383764
5,18-bis(2,2-dimethylpropyl)-3-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 163422721
6-tert-butyl-4-methylbenzimidazolo[1,2-c]quinazoline
CID 70652129
ethane;4-methyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 145358346
2-methyl-6-(2,4,6-trimethylphenyl)benzimidazolo[1,2-c]quinazoline
CID 70652117
3-tert-butylbenzimidazolo[2,1-f][1,6]naphthyridine
CID 70652136

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1-methylbenzimidazolo[2,1-f][1,6]naphthyridine;ethane;ethyl(methylidene)phosphane?
The IUPAC name of 3,6-ditert-butyl-1-methylbenzimidazolo[2,1-f][1,6]naphthyridine;ethane;ethyl(methylidene)phosphane (CID 144631358) is 3,6-ditert-butyl-1-methylbenzimidazolo[2,1-f][1,6]naphthyridine;ethane;ethyl(methylidene)phosphane.
What is the SMILES notation for 3,6-ditert-butyl-1-methylbenzimidazolo[2,1-f][1,6]naphthyridine;ethane;ethyl(methylidene)phosphane?
The canonical SMILES for 3,6-ditert-butyl-1-methylbenzimidazolo[2,1-f][1,6]naphthyridine;ethane;ethyl(methylidene)phosphane is C=PCC.CC.Cc1cc(C(C)(C)C)nc2cc(C(C)(C)C)n3c4ccccc4nc3c12.
What is the InChIKey of 3,6-ditert-butyl-1-methylbenzimidazolo[2,1-f][1,6]naphthyridine;ethane;ethyl(methylidene)phosphane?
The InChIKey is GTSDJWYREMVOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3.C3H7P.C2H6/c1-14-12-18(22(2,3)4)24-16-13-19(23(5,6)7)26-17-11-9-8-10-15(17)25-21(26)20(14)16;1-3-4-2;1-2/h8-13H,1-7H3;2-3H2,1H3;1-2H3.
What are the key properties of 3,6-ditert-butyl-1-methylbenzimidazolo[2,1-f][1,6]naphthyridine;ethane;ethyl(methylidene)phosphane?
3,6-ditert-butyl-1-methylbenzimidazolo[2,1-f][1,6]naphthyridine;ethane;ethyl(methylidene)phosphane has a molecular weight of 449.62 g/mol, XLogP of 8.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1-methylbenzimidazolo[2,1-f][1,6]naphthyridine;ethane;ethyl(methylidene)phosphane is sourced from PubChem (CID 144631358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).