1-[3-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]phenoxy]phenyl]-3,5,6-trimethyl-2H-benzimidazole

C50H44N4O — CID 169065894

IUPAC1-[3-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]phenoxy]phenyl]-3,5,6-trimethyl-2H-benzimidazole
SMILESCc1cc2c(cc1C)N(c1cccc(Oc3cccc(N4CN(c5c(-c6ccccc6)ccc6c5-c5ccccc5C6(C)C)c5ccccc54)c3)c1)CN2C
InChIInChI=1S/C50H44N4O/c1-33-27-46-47(28-34(33)2)52(31-51(46)5)36-17-13-19-38(29-36)55-39-20-14-18-37(30-39)53-32-54(45-24-12-11-23-44(45)53)49-40(35-15-7-6-8-16-35)25-26-43-48(49)41-21-9-10-22-42(41)50(43,3)4/h6-30H,31-32H2,1-5H3
InChIKeyAAFUZKUKDAJYFH-UHFFFAOYSA-N
MW716.93 g/mol
LogP12.86
Rot. Bonds6

About 1-[3-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]phenoxy]phenyl]-3,5,6-trimethyl-2H-benzimidazole

1-[3-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]phenoxy]phenyl]-3,5,6-trimethyl-2H-benzimidazole (PubChem CID 169065894) has the molecular formula C50H44N4O and a molecular weight of 716.93 g/mol. Its IUPAC name is 1-[3-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]phenoxy]phenyl]-3,5,6-trimethyl-2H-benzimidazole.

Molecular Properties

Compound Name1-[3-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]phenoxy]phenyl]-3,5,6-trimethyl-2H-benzimidazole
PubChem CID169065894
Molecular FormulaC50H44N4O
Molecular Weight716.93 g/mol
Exact Mass716.35
IUPAC Name1-[3-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]phenoxy]phenyl]-3,5,6-trimethyl-2H-benzimidazole
SMILESCc1cc2c(cc1C)N(c1cccc(Oc3cccc(N4CN(c5c(-c6ccccc6)ccc6c5-c5ccccc5C6(C)C)c5ccccc54)c3)c1)CN2C
InChIInChI=1S/C50H44N4O/c1-33-27-46-47(28-34(33)2)52(31-51(46)5)36-17-13-19-38(29-36)55-39-20-14-18-37(30-39)53-32-54(45-24-12-11-23-44(45)53)49-40(35-15-7-6-8-16-35)25-26-43-48(49)41-21-9-10-22-42(41)50(43,3)4/h6-30H,31-32H2,1-5H3
InChIKeyAAFUZKUKDAJYFH-UHFFFAOYSA-N
XLogP12.86
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.93
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[3-[3-(3-tert-butyl-5-phenylphenyl)-9,9-dimethylfluoren-4-yl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 169065966
1-methyl-3-[3-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)phenoxy]phenyl]-2H-benzimidazole
CID 140729745
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]-5-pyridin-4-ylphenoxy]carbazole
CID 169065932
9-(4-tert-butyl-2-pyridinyl)-N-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]phenyl]-N-phenylcarbazol-2-amine
CID 169065994
1-(2,6-diphenylphenyl)-3-[3-[3-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)phenoxy]phenyl]-2H-benzo[e]benzimidazole
CID 164731594
9-[5-[2,6-di(carbazol-9-yl)phenyl]-4-methyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 169288868
9-(4-tert-butyl-2-pyridinyl)-2-[4-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]dibenzofuran-2-yl]oxycarbazole
CID 169066036
N-[4-tert-butyl-2-[4-[3-[3-[2-phenyl-6-(4-phenylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]phenyl]phenyl]-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trideuteriomethyl)pyridin-2-amine
CID 177133224
N-[5-tert-butyl-2-[4-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]phenyl]phenyl]-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)pyridin-2-amine
CID 177133296
1-(2,6-diphenylphenyl)-3-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]-2H-benzo[e]benzimidazole
CID 164731922
5-[3-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]phenyl]oxatriazole
CID 140730884
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]phenoxy]phenyl]-3,5,6-trimethyl-2H-benzimidazole?
The IUPAC name of 1-[3-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]phenoxy]phenyl]-3,5,6-trimethyl-2H-benzimidazole (CID 169065894) is 1-[3-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]phenoxy]phenyl]-3,5,6-trimethyl-2H-benzimidazole.
What is the SMILES notation for 1-[3-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]phenoxy]phenyl]-3,5,6-trimethyl-2H-benzimidazole?
The canonical SMILES for 1-[3-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]phenoxy]phenyl]-3,5,6-trimethyl-2H-benzimidazole is Cc1cc2c(cc1C)N(c1cccc(Oc3cccc(N4CN(c5c(-c6ccccc6)ccc6c5-c5ccccc5C6(C)C)c5ccccc54)c3)c1)CN2C.
What is the InChIKey of 1-[3-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]phenoxy]phenyl]-3,5,6-trimethyl-2H-benzimidazole?
The InChIKey is AAFUZKUKDAJYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44N4O/c1-33-27-46-47(28-34(33)2)52(31-51(46)5)36-17-13-19-38(29-36)55-39-20-14-18-37(30-39)53-32-54(45-24-12-11-23-44(45)53)49-40(35-15-7-6-8-16-35)25-26-43-48(49)41-21-9-10-22-42(41)50(43,3)4/h6-30H,31-32H2,1-5H3.
What are the key properties of 1-[3-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]phenoxy]phenyl]-3,5,6-trimethyl-2H-benzimidazole?
1-[3-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]phenoxy]phenyl]-3,5,6-trimethyl-2H-benzimidazole has a molecular weight of 716.93 g/mol, XLogP of 12.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]phenoxy]phenyl]-3,5,6-trimethyl-2H-benzimidazole is sourced from PubChem (CID 169065894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).