2-[3-dibenzothiophen-4-yl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole

C61H49FN4OS — CID 172534194

IUPAC2-[3-dibenzothiophen-4-yl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
SMILESCc1ccc2c(c1)N(c1c(C(C)C)cc(-c3ccc(F)cc3)cc1C(C)C)CN2c1cc(Oc2ccc3c4ccccc4n(-c4ccccn4)c3c2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C61H49FN4OS/c1-37(2)52-32-41(40-21-23-43(62)24-22-40)33-53(38(3)4)60(52)65-36-64(55-27-20-39(5)29-57(55)65)44-30-42(47-15-12-16-51-50-14-7-9-18-58(50)68-61(47)51)31-46(34-44)67-45-25-26-49-48-13-6-8-17-54(48)66(56(49)35-45)59-19-10-11-28-63-59/h6-35,37-38H,36H2,1-5H3
InChIKeySAYXSIGCRUXWDS-UHFFFAOYSA-N
MW905.16 g/mol
LogP17.61
Rot. Bonds9

About 2-[3-dibenzothiophen-4-yl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole

2-[3-dibenzothiophen-4-yl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole (PubChem CID 172534194) has the molecular formula C61H49FN4OS and a molecular weight of 905.16 g/mol. Its IUPAC name is 2-[3-dibenzothiophen-4-yl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole.

Molecular Properties

Compound Name2-[3-dibenzothiophen-4-yl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
PubChem CID172534194
Molecular FormulaC61H49FN4OS
Molecular Weight905.16 g/mol
Exact Mass904.36
IUPAC Name2-[3-dibenzothiophen-4-yl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
SMILESCc1ccc2c(c1)N(c1c(C(C)C)cc(-c3ccc(F)cc3)cc1C(C)C)CN2c1cc(Oc2ccc3c4ccccc4n(-c4ccccn4)c3c2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C61H49FN4OS/c1-37(2)52-32-41(40-21-23-43(62)24-22-40)33-53(38(3)4)60(52)65-36-64(55-27-20-39(5)29-57(55)65)44-30-42(47-15-12-16-51-50-14-7-9-18-58(50)68-61(47)51)31-46(34-44)67-45-25-26-49-48-13-6-8-17-54(48)66(56(49)35-45)59-19-10-11-28-63-59/h6-35,37-38H,36H2,1-5H3
InChIKeySAYXSIGCRUXWDS-UHFFFAOYSA-N
XLogP17.61
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.16
LogP ≤ 517.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-dibenzothiophen-4-yl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-dibenzothiophen-4-yl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole?
The IUPAC name of 2-[3-dibenzothiophen-4-yl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole (CID 172534194) is 2-[3-dibenzothiophen-4-yl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole.
What is the SMILES notation for 2-[3-dibenzothiophen-4-yl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole?
The canonical SMILES for 2-[3-dibenzothiophen-4-yl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole is Cc1ccc2c(c1)N(c1c(C(C)C)cc(-c3ccc(F)cc3)cc1C(C)C)CN2c1cc(Oc2ccc3c4ccccc4n(-c4ccccn4)c3c2)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 2-[3-dibenzothiophen-4-yl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole?
The InChIKey is SAYXSIGCRUXWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H49FN4OS/c1-37(2)52-32-41(40-21-23-43(62)24-22-40)33-53(38(3)4)60(52)65-36-64(55-27-20-39(5)29-57(55)65)44-30-42(47-15-12-16-51-50-14-7-9-18-58(50)68-61(47)51)31-46(34-44)67-45-25-26-49-48-13-6-8-17-54(48)66(56(49)35-45)59-19-10-11-28-63-59/h6-35,37-38H,36H2,1-5H3.
What are the key properties of 2-[3-dibenzothiophen-4-yl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole?
2-[3-dibenzothiophen-4-yl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole has a molecular weight of 905.16 g/mol, XLogP of 17.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-dibenzothiophen-4-yl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 172534194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).