3-tert-butyl-9,10-difluoro-6-(2,4,6-trimethylphenyl)benzimidazolo[2,1-f][1,6]naphthyridine

C27H25F2N3 — CID 70651556

IUPAC3-tert-butyl-9,10-difluoro-6-(2,4,6-trimethylphenyl)benzimidazolo[2,1-f][1,6]naphthyridine
SMILESCc1cc(C)c(-c2cc3nc(C(C)(C)C)ccc3c3nc4cc(F)c(F)cc4n23)c(C)c1
InChIInChI=1S/C27H25F2N3/c1-14-9-15(2)25(16(3)10-14)23-13-20-17(7-8-24(30-20)27(4,5)6)26-31-21-11-18(28)19(29)12-22(21)32(23)26/h7-13H,1-6H3
InChIKeySGLSWNUMSKUXEB-UHFFFAOYSA-N
MW429.51 g/mol
LogP7.20
Rot. Bonds1

About 3-tert-butyl-9,10-difluoro-6-(2,4,6-trimethylphenyl)benzimidazolo[2,1-f][1,6]naphthyridine

3-tert-butyl-9,10-difluoro-6-(2,4,6-trimethylphenyl)benzimidazolo[2,1-f][1,6]naphthyridine (PubChem CID 70651556) has the molecular formula C27H25F2N3 and a molecular weight of 429.51 g/mol. Its IUPAC name is 3-tert-butyl-9,10-difluoro-6-(2,4,6-trimethylphenyl)benzimidazolo[2,1-f][1,6]naphthyridine.

Molecular Properties

Compound Name3-tert-butyl-9,10-difluoro-6-(2,4,6-trimethylphenyl)benzimidazolo[2,1-f][1,6]naphthyridine
PubChem CID70651556
Molecular FormulaC27H25F2N3
Molecular Weight429.51 g/mol
Exact Mass429.20
IUPAC Name3-tert-butyl-9,10-difluoro-6-(2,4,6-trimethylphenyl)benzimidazolo[2,1-f][1,6]naphthyridine
SMILESCc1cc(C)c(-c2cc3nc(C(C)(C)C)ccc3c3nc4cc(F)c(F)cc4n23)c(C)c1
InChIInChI=1S/C27H25F2N3/c1-14-9-15(2)25(16(3)10-14)23-13-20-17(7-8-24(30-20)27(4,5)6)26-31-21-11-18(28)19(29)12-22(21)32(23)26/h7-13H,1-6H3
InChIKeySGLSWNUMSKUXEB-UHFFFAOYSA-N
XLogP7.20
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.51
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Diethyl-(2-indolo[2,3-b]quinoxalin-6-yl-ethyl)-amine
CID 816945
4-(6,7-Difluoro-1-methylbenzimidazol-2-yl)isoquinoline
CID 68053567
9-Fluoro-6-methyl-6H-indolo[2,3-b]quinoxaline
CID 936790
6,7-dimethyl-6H-indolo[2,3-b]quinoxaline
CID 3742567
6-Methyl[1,3]benzimidazo[1,2-c]quinazoline
CID 616273
6-propyl-6H-indolo[2,3-b]quinoxaline
CID 873559
6-(Trifluoromethyl)benzimidazolo[1,2-c]quinazoline
CID 939955
B 220
CID 130705
2-(4-Methylphenyl)-3-(piperidin-1-ylmethyl)imidazo[2,1-a]isoquinoline
CID 16188807
6-Ethyl-6H-indolo[2,3-b]quinoxaline
CID 746478
7-[4-[[4-(2-Methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-4-amine
CID 11663666
2-((4-(2-(4-Tert-butylphenyl)imidazo[1,2-a]pyridin-8-yl)piperazin-1-yl)methyl)quinoxaline
CID 15602808

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-9,10-difluoro-6-(2,4,6-trimethylphenyl)benzimidazolo[2,1-f][1,6]naphthyridine?
The IUPAC name of 3-tert-butyl-9,10-difluoro-6-(2,4,6-trimethylphenyl)benzimidazolo[2,1-f][1,6]naphthyridine (CID 70651556) is 3-tert-butyl-9,10-difluoro-6-(2,4,6-trimethylphenyl)benzimidazolo[2,1-f][1,6]naphthyridine.
What is the SMILES notation for 3-tert-butyl-9,10-difluoro-6-(2,4,6-trimethylphenyl)benzimidazolo[2,1-f][1,6]naphthyridine?
The canonical SMILES for 3-tert-butyl-9,10-difluoro-6-(2,4,6-trimethylphenyl)benzimidazolo[2,1-f][1,6]naphthyridine is Cc1cc(C)c(-c2cc3nc(C(C)(C)C)ccc3c3nc4cc(F)c(F)cc4n23)c(C)c1.
What is the InChIKey of 3-tert-butyl-9,10-difluoro-6-(2,4,6-trimethylphenyl)benzimidazolo[2,1-f][1,6]naphthyridine?
The InChIKey is SGLSWNUMSKUXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3/c1-14-9-15(2)25(16(3)10-14)23-13-20-17(7-8-24(30-20)27(4,5)6)26-31-21-11-18(28)19(29)12-22(21)32(23)26/h7-13H,1-6H3.
What are the key properties of 3-tert-butyl-9,10-difluoro-6-(2,4,6-trimethylphenyl)benzimidazolo[2,1-f][1,6]naphthyridine?
3-tert-butyl-9,10-difluoro-6-(2,4,6-trimethylphenyl)benzimidazolo[2,1-f][1,6]naphthyridine has a molecular weight of 429.51 g/mol, XLogP of 7.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-9,10-difluoro-6-(2,4,6-trimethylphenyl)benzimidazolo[2,1-f][1,6]naphthyridine is sourced from PubChem (CID 70651556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).