1-(3,5-ditert-butylphenyl)-3-[3-[[9-(4-methyl-2-pyridinyl)-9H-fluoren-2-yl]oxy]phenyl]-2H-benzimidazole

C46H45N3O — CID 170941010

IUPAC1-(3,5-ditert-butylphenyl)-3-[3-[[9-(4-methyl-2-pyridinyl)-9H-fluoren-2-yl]oxy]phenyl]-2H-benzimidazole
SMILESCc1ccnc(C2c3ccccc3-c3ccc(Oc4cccc(N5CN(c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)c4)cc32)c1
InChIInChI=1S/C46H45N3O/c1-30-21-22-47-41(23-30)44-39-16-9-8-15-37(39)38-20-19-36(28-40(38)44)50-35-14-12-13-33(27-35)48-29-49(43-18-11-10-17-42(43)48)34-25-31(45(2,3)4)24-32(26-34)46(5,6)7/h8-28,44H,29H2,1-7H3
InChIKeyZBSWBGKJJFZFFE-UHFFFAOYSA-N
MW655.89 g/mol
LogP12.19
Rot. Bonds5

About 1-(3,5-ditert-butylphenyl)-3-[3-[[9-(4-methyl-2-pyridinyl)-9H-fluoren-2-yl]oxy]phenyl]-2H-benzimidazole

1-(3,5-ditert-butylphenyl)-3-[3-[[9-(4-methyl-2-pyridinyl)-9H-fluoren-2-yl]oxy]phenyl]-2H-benzimidazole (PubChem CID 170941010) has the molecular formula C46H45N3O and a molecular weight of 655.89 g/mol. Its IUPAC name is 1-(3,5-ditert-butylphenyl)-3-[3-[[9-(4-methyl-2-pyridinyl)-9H-fluoren-2-yl]oxy]phenyl]-2H-benzimidazole.

Molecular Properties

Compound Name1-(3,5-ditert-butylphenyl)-3-[3-[[9-(4-methyl-2-pyridinyl)-9H-fluoren-2-yl]oxy]phenyl]-2H-benzimidazole
PubChem CID170941010
Molecular FormulaC46H45N3O
Molecular Weight655.89 g/mol
Exact Mass655.36
IUPAC Name1-(3,5-ditert-butylphenyl)-3-[3-[[9-(4-methyl-2-pyridinyl)-9H-fluoren-2-yl]oxy]phenyl]-2H-benzimidazole
SMILESCc1ccnc(C2c3ccccc3-c3ccc(Oc4cccc(N5CN(c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)c4)cc32)c1
InChIInChI=1S/C46H45N3O/c1-30-21-22-47-41(23-30)44-39-16-9-8-15-37(39)38-20-19-36(28-40(38)44)50-35-14-12-13-33(27-35)48-29-49(43-18-11-10-17-42(43)48)34-25-31(45(2,3)4)24-32(26-34)46(5,6)7/h8-28,44H,29H2,1-7H3
InChIKeyZBSWBGKJJFZFFE-UHFFFAOYSA-N
XLogP12.19
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 ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[[9-(3-tert-butylphenyl)-9H-fluoren-2-yl]oxy]phenyl]-3-(3,5-ditert-butylphenyl)-2H-benzimidazole
CID 176723944
2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 155652676
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-7-(trideuteriomethyl)carbazole
CID 155652537
1-(3-tert-butylphenyl)-3-[3-tert-butyl-5-(3-pyridin-2-yloxyphenoxy)phenyl]-2H-benzimidazole
CID 155651329
11-[3-[3-(5-tert-butyl-3-methyl-2-pyridinyl)-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 176782441
6-tert-butyl-2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155652666
1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-methyl-2H-benzimidazole
CID 165155015
2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazole
CID 158433683
2-[3-[3-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
CID 155652686
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazole
CID 155652581
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(6,26-dimethyl-4-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11,13,15,17,19,21,23(28),24,26-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 171595727
6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene
CID 171576300

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butylphenyl)-3-[3-[[9-(4-methyl-2-pyridinyl)-9H-fluoren-2-yl]oxy]phenyl]-2H-benzimidazole?
The IUPAC name of 1-(3,5-ditert-butylphenyl)-3-[3-[[9-(4-methyl-2-pyridinyl)-9H-fluoren-2-yl]oxy]phenyl]-2H-benzimidazole (CID 170941010) is 1-(3,5-ditert-butylphenyl)-3-[3-[[9-(4-methyl-2-pyridinyl)-9H-fluoren-2-yl]oxy]phenyl]-2H-benzimidazole.
What is the SMILES notation for 1-(3,5-ditert-butylphenyl)-3-[3-[[9-(4-methyl-2-pyridinyl)-9H-fluoren-2-yl]oxy]phenyl]-2H-benzimidazole?
The canonical SMILES for 1-(3,5-ditert-butylphenyl)-3-[3-[[9-(4-methyl-2-pyridinyl)-9H-fluoren-2-yl]oxy]phenyl]-2H-benzimidazole is Cc1ccnc(C2c3ccccc3-c3ccc(Oc4cccc(N5CN(c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)c4)cc32)c1.
What is the InChIKey of 1-(3,5-ditert-butylphenyl)-3-[3-[[9-(4-methyl-2-pyridinyl)-9H-fluoren-2-yl]oxy]phenyl]-2H-benzimidazole?
The InChIKey is ZBSWBGKJJFZFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45N3O/c1-30-21-22-47-41(23-30)44-39-16-9-8-15-37(39)38-20-19-36(28-40(38)44)50-35-14-12-13-33(27-35)48-29-49(43-18-11-10-17-42(43)48)34-25-31(45(2,3)4)24-32(26-34)46(5,6)7/h8-28,44H,29H2,1-7H3.
What are the key properties of 1-(3,5-ditert-butylphenyl)-3-[3-[[9-(4-methyl-2-pyridinyl)-9H-fluoren-2-yl]oxy]phenyl]-2H-benzimidazole?
1-(3,5-ditert-butylphenyl)-3-[3-[[9-(4-methyl-2-pyridinyl)-9H-fluoren-2-yl]oxy]phenyl]-2H-benzimidazole has a molecular weight of 655.89 g/mol, XLogP of 12.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butylphenyl)-3-[3-[[9-(4-methyl-2-pyridinyl)-9H-fluoren-2-yl]oxy]phenyl]-2H-benzimidazole is sourced from PubChem (CID 170941010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).