9-[2-(5-tert-butyl-9H-carbazol-1-yl)-1-(3-tert-butylphenyl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole

C57H44F3N5O — CID 176643067

IUPAC9-[2-(5-tert-butyl-9H-carbazol-1-yl)-1-(3-tert-butylphenyl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole
SMILESCC(C)(C)c1cccc(-n2c(-c3cccc4c3[nH]c3cccc(C(C)(C)C)c34)nc3c(-c4ccc5c6cc7c(cc6n(-c6cc(C(F)(F)F)ccn6)c5c4)oc4ccccc47)cccc32)c1
InChIInChI=1S/C57H44F3N5O/c1-55(2,3)33-13-9-14-35(28-33)64-45-21-11-16-36(53(45)63-54(64)40-18-10-17-39-51-43(56(4,5)6)19-12-20-44(51)62-52(39)40)32-23-24-37-41-30-42-38-15-7-8-22-48(38)66-49(42)31-47(41)65(46(37)27-32)50-29-34(25-26-61-50)57(58,59)60/h7-31,62H,1-6H3
InChIKeyDTJYYTVKSTXZOK-UHFFFAOYSA-N
MW872.01 g/mol
LogP16.00
Rot. Bonds4

About 9-[2-(5-tert-butyl-9H-carbazol-1-yl)-1-(3-tert-butylphenyl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole

9-[2-(5-tert-butyl-9H-carbazol-1-yl)-1-(3-tert-butylphenyl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole (PubChem CID 176643067) has the molecular formula C57H44F3N5O and a molecular weight of 872.01 g/mol. Its IUPAC name is 9-[2-(5-tert-butyl-9H-carbazol-1-yl)-1-(3-tert-butylphenyl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole.

Molecular Properties

Compound Name9-[2-(5-tert-butyl-9H-carbazol-1-yl)-1-(3-tert-butylphenyl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole
PubChem CID176643067
Molecular FormulaC57H44F3N5O
Molecular Weight872.01 g/mol
Exact Mass871.35
IUPAC Name9-[2-(5-tert-butyl-9H-carbazol-1-yl)-1-(3-tert-butylphenyl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole
SMILESCC(C)(C)c1cccc(-n2c(-c3cccc4c3[nH]c3cccc(C(C)(C)C)c34)nc3c(-c4ccc5c6cc7c(cc6n(-c6cc(C(F)(F)F)ccn6)c5c4)oc4ccccc47)cccc32)c1
InChIInChI=1S/C57H44F3N5O/c1-55(2,3)33-13-9-14-35(28-33)64-45-21-11-16-36(53(45)63-54(64)40-18-10-17-39-51-43(56(4,5)6)19-12-20-44(51)62-52(39)40)32-23-24-37-41-30-42-38-15-7-8-22-48(38)66-49(42)31-47(41)65(46(37)27-32)50-29-34(25-26-61-50)57(58,59)60/h7-31,62H,1-6H3
InChIKeyDTJYYTVKSTXZOK-UHFFFAOYSA-N
XLogP16.00
TPSA64.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.01
LogP ≤ 516.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(5-tert-butyl-9H-carbazol-1-yl)-1-(3-tert-butylphenyl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole?
The IUPAC name of 9-[2-(5-tert-butyl-9H-carbazol-1-yl)-1-(3-tert-butylphenyl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole (CID 176643067) is 9-[2-(5-tert-butyl-9H-carbazol-1-yl)-1-(3-tert-butylphenyl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole.
What is the SMILES notation for 9-[2-(5-tert-butyl-9H-carbazol-1-yl)-1-(3-tert-butylphenyl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole?
The canonical SMILES for 9-[2-(5-tert-butyl-9H-carbazol-1-yl)-1-(3-tert-butylphenyl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole is CC(C)(C)c1cccc(-n2c(-c3cccc4c3[nH]c3cccc(C(C)(C)C)c34)nc3c(-c4ccc5c6cc7c(cc6n(-c6cc(C(F)(F)F)ccn6)c5c4)oc4ccccc47)cccc32)c1.
What is the InChIKey of 9-[2-(5-tert-butyl-9H-carbazol-1-yl)-1-(3-tert-butylphenyl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole?
The InChIKey is DTJYYTVKSTXZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H44F3N5O/c1-55(2,3)33-13-9-14-35(28-33)64-45-21-11-16-36(53(45)63-54(64)40-18-10-17-39-51-43(56(4,5)6)19-12-20-44(51)62-52(39)40)32-23-24-37-41-30-42-38-15-7-8-22-48(38)66-49(42)31-47(41)65(46(37)27-32)50-29-34(25-26-61-50)57(58,59)60/h7-31,62H,1-6H3.
What are the key properties of 9-[2-(5-tert-butyl-9H-carbazol-1-yl)-1-(3-tert-butylphenyl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole?
9-[2-(5-tert-butyl-9H-carbazol-1-yl)-1-(3-tert-butylphenyl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole has a molecular weight of 872.01 g/mol, XLogP of 16.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(5-tert-butyl-9H-carbazol-1-yl)-1-(3-tert-butylphenyl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole is sourced from PubChem (CID 176643067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).