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

C50H52N2O — CID 176723944

IUPAC1-[3-[[9-(3-tert-butylphenyl)-9H-fluoren-2-yl]oxy]phenyl]-3-(3,5-ditert-butylphenyl)-2H-benzimidazole
SMILESCC(C)(C)c1cccc(C2c3ccccc3-c3ccc(Oc4cccc(N5CN(c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)c4)cc32)c1
InChIInChI=1S/C50H52N2O/c1-48(2,3)34-17-14-16-33(26-34)47-43-21-11-10-20-41(43)42-25-24-40(31-44(42)47)53-39-19-15-18-37(30-39)51-32-52(46-23-13-12-22-45(46)51)38-28-35(49(4,5)6)27-36(29-38)50(7,8)9/h10-31,47H,32H2,1-9H3
InChIKeyMDWLAJCNXWPMPZ-UHFFFAOYSA-N
MW696.98 g/mol
LogP13.78
Rot. Bonds5

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

1-[3-[[9-(3-tert-butylphenyl)-9H-fluoren-2-yl]oxy]phenyl]-3-(3,5-ditert-butylphenyl)-2H-benzimidazole (PubChem CID 176723944) has the molecular formula C50H52N2O and a molecular weight of 696.98 g/mol. Its IUPAC name is 1-[3-[[9-(3-tert-butylphenyl)-9H-fluoren-2-yl]oxy]phenyl]-3-(3,5-ditert-butylphenyl)-2H-benzimidazole.

Molecular Properties

Compound Name1-[3-[[9-(3-tert-butylphenyl)-9H-fluoren-2-yl]oxy]phenyl]-3-(3,5-ditert-butylphenyl)-2H-benzimidazole
PubChem CID176723944
Molecular FormulaC50H52N2O
Molecular Weight696.98 g/mol
Exact Mass696.41
IUPAC Name1-[3-[[9-(3-tert-butylphenyl)-9H-fluoren-2-yl]oxy]phenyl]-3-(3,5-ditert-butylphenyl)-2H-benzimidazole
SMILESCC(C)(C)c1cccc(C2c3ccccc3-c3ccc(Oc4cccc(N5CN(c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)c4)cc32)c1
InChIInChI=1S/C50H52N2O/c1-48(2,3)34-17-14-16-33(26-34)47-43-21-11-10-20-41(43)42-25-24-40(31-44(42)47)53-39-19-15-18-37(30-39)51-32-52(46-23-13-12-22-45(46)51)38-28-35(49(4,5)6)27-36(29-38)50(7,8)9/h10-31,47H,32H2,1-9H3
InChIKeyMDWLAJCNXWPMPZ-UHFFFAOYSA-N
XLogP13.78
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.98
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-ditert-butylphenyl)-3-[3-[[9-(4-methyl-2-pyridinyl)-9H-fluoren-2-yl]oxy]phenyl]-2H-benzimidazole
CID 170941010
1-(3-tert-butylphenyl)-3-[3-tert-butyl-5-(3-pyridin-2-yloxyphenoxy)phenyl]-2H-benzimidazole
CID 155651329
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
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-(3,5-ditert-butylphenyl)-5-(2-phenylpropan-2-yl)-2H-benzimidazol-1-yl]phenoxy]-7-(2-phenylpropan-2-yl)carbazole
CID 158357333
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
2-tert-butyl-9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-7-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 164727095
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
2-[3-[6-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
CID 159303635
6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-5-(2-phenylpropan-2-yl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 161429388
2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazole
CID 158433683

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[9-(3-tert-butylphenyl)-9H-fluoren-2-yl]oxy]phenyl]-3-(3,5-ditert-butylphenyl)-2H-benzimidazole?
The IUPAC name of 1-[3-[[9-(3-tert-butylphenyl)-9H-fluoren-2-yl]oxy]phenyl]-3-(3,5-ditert-butylphenyl)-2H-benzimidazole (CID 176723944) is 1-[3-[[9-(3-tert-butylphenyl)-9H-fluoren-2-yl]oxy]phenyl]-3-(3,5-ditert-butylphenyl)-2H-benzimidazole.
What is the SMILES notation for 1-[3-[[9-(3-tert-butylphenyl)-9H-fluoren-2-yl]oxy]phenyl]-3-(3,5-ditert-butylphenyl)-2H-benzimidazole?
The canonical SMILES for 1-[3-[[9-(3-tert-butylphenyl)-9H-fluoren-2-yl]oxy]phenyl]-3-(3,5-ditert-butylphenyl)-2H-benzimidazole is CC(C)(C)c1cccc(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-[[9-(3-tert-butylphenyl)-9H-fluoren-2-yl]oxy]phenyl]-3-(3,5-ditert-butylphenyl)-2H-benzimidazole?
The InChIKey is MDWLAJCNXWPMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52N2O/c1-48(2,3)34-17-14-16-33(26-34)47-43-21-11-10-20-41(43)42-25-24-40(31-44(42)47)53-39-19-15-18-37(30-39)51-32-52(46-23-13-12-22-45(46)51)38-28-35(49(4,5)6)27-36(29-38)50(7,8)9/h10-31,47H,32H2,1-9H3.
What are the key properties of 1-[3-[[9-(3-tert-butylphenyl)-9H-fluoren-2-yl]oxy]phenyl]-3-(3,5-ditert-butylphenyl)-2H-benzimidazole?
1-[3-[[9-(3-tert-butylphenyl)-9H-fluoren-2-yl]oxy]phenyl]-3-(3,5-ditert-butylphenyl)-2H-benzimidazole has a molecular weight of 696.98 g/mol, XLogP of 13.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[9-(3-tert-butylphenyl)-9H-fluoren-2-yl]oxy]phenyl]-3-(3,5-ditert-butylphenyl)-2H-benzimidazole is sourced from PubChem (CID 176723944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).