1-[3-[3-(3,6-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]phenyl]-3-methyl-2H-benzimidazole

C46H45N3O — CID 140715964

IUPAC1-[3-[3-(3,6-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]phenyl]-3-methyl-2H-benzimidazole
SMILESCN1CN(c2cccc(Oc3cccc(C4(c5ccccn5)c5ccc(C(C)(C)C)cc5-c5cc(C(C)(C)C)ccc54)c3)c2)c2ccccc21
InChIInChI=1S/C46H45N3O/c1-44(2,3)31-21-23-39-37(27-31)38-28-32(45(4,5)6)22-24-40(38)46(39,43-20-10-11-25-47-43)33-14-12-16-35(26-33)50-36-17-13-15-34(29-36)49-30-48(7)41-18-8-9-19-42(41)49/h8-29H,30H2,1-7H3
InChIKeyKHMCKBUTFGTPRM-UHFFFAOYSA-N
MW655.89 g/mol
LogP11.38
Rot. Bonds5

About 1-[3-[3-(3,6-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]phenyl]-3-methyl-2H-benzimidazole

1-[3-[3-(3,6-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]phenyl]-3-methyl-2H-benzimidazole (PubChem CID 140715964) has the molecular formula C46H45N3O and a molecular weight of 655.89 g/mol. Its IUPAC name is 1-[3-[3-(3,6-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]phenyl]-3-methyl-2H-benzimidazole.

Molecular Properties

Compound Name1-[3-[3-(3,6-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]phenyl]-3-methyl-2H-benzimidazole
PubChem CID140715964
Molecular FormulaC46H45N3O
Molecular Weight655.89 g/mol
Exact Mass655.36
IUPAC Name1-[3-[3-(3,6-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]phenyl]-3-methyl-2H-benzimidazole
SMILESCN1CN(c2cccc(Oc3cccc(C4(c5ccccn5)c5ccc(C(C)(C)C)cc5-c5cc(C(C)(C)C)ccc54)c3)c2)c2ccccc21
InChIInChI=1S/C46H45N3O/c1-44(2,3)31-21-23-39-37(27-31)38-28-32(45(4,5)6)22-24-40(38)46(39,43-20-10-11-25-47-43)33-14-12-16-35(26-33)50-36-17-13-15-34(29-36)49-30-48(7)41-18-8-9-19-42(41)49/h8-29H,30H2,1-7H3
InChIKeyKHMCKBUTFGTPRM-UHFFFAOYSA-N
XLogP11.38
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.89
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[3-(3,6-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]phenyl]-3-methyl-2H-benzimidazole with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole
CID 168848392
2-[3,6-ditert-butyl-9-[3-[3-(1-methylimidazol-2-yl)phenoxy]phenyl]fluoren-9-yl]pyridine
CID 140715658
9-[3-(2,7-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenyl]-2-(3-methyl-2H-benzimidazol-1-yl)carbazole
CID 140715589
1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)xanthen-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole
CID 168848606
9-[4-tert-butyl-6-[9-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]carbazole
CID 155614495
1-(3-tert-butylphenyl)-3-[3-tert-butyl-5-(3-pyridin-2-yloxyphenoxy)phenyl]-2H-benzimidazole
CID 155651329
11-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-14-pyridin-2-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 170668607
2-[9-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]fluoren-9-yl]pyridine
CID 140716419
1-[2-[3-[(4-tert-butyl-2-pyridinyl)sulfanyl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole
CID 168848516
9-[3-(3,6-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenyl]-2-(1-methylimidazol-2-yl)carbazole
CID 140715844
1-methyl-3-[3-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)phenoxy]phenyl]-2H-benzimidazole
CID 140729745
4-tert-butyl-2-[9-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]fluoren-9-yl]pyridine
CID 140716395

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3,6-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]phenyl]-3-methyl-2H-benzimidazole?
The IUPAC name of 1-[3-[3-(3,6-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]phenyl]-3-methyl-2H-benzimidazole (CID 140715964) is 1-[3-[3-(3,6-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]phenyl]-3-methyl-2H-benzimidazole.
What is the SMILES notation for 1-[3-[3-(3,6-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]phenyl]-3-methyl-2H-benzimidazole?
The canonical SMILES for 1-[3-[3-(3,6-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]phenyl]-3-methyl-2H-benzimidazole is CN1CN(c2cccc(Oc3cccc(C4(c5ccccn5)c5ccc(C(C)(C)C)cc5-c5cc(C(C)(C)C)ccc54)c3)c2)c2ccccc21.
What is the InChIKey of 1-[3-[3-(3,6-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]phenyl]-3-methyl-2H-benzimidazole?
The InChIKey is KHMCKBUTFGTPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45N3O/c1-44(2,3)31-21-23-39-37(27-31)38-28-32(45(4,5)6)22-24-40(38)46(39,43-20-10-11-25-47-43)33-14-12-16-35(26-33)50-36-17-13-15-34(29-36)49-30-48(7)41-18-8-9-19-42(41)49/h8-29H,30H2,1-7H3.
What are the key properties of 1-[3-[3-(3,6-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]phenyl]-3-methyl-2H-benzimidazole?
1-[3-[3-(3,6-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]phenyl]-3-methyl-2H-benzimidazole has a molecular weight of 655.89 g/mol, XLogP of 11.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3,6-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]phenyl]-3-methyl-2H-benzimidazole is sourced from PubChem (CID 140715964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).