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

C63H52F2N4OS — CID 172533948

IUPAC2-[3-dibenzothiophen-4-yl-5-[3-[4-(2,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-propan-2-yl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
SMILESCC(C)c1ccc2c(c1)N(c1c(C(C)C)cc(-c3ccc(F)cc3F)cc1C(C)C)CN2c1cc(Oc2ccc3c4ccccc4n(-c4ccccn4)c3c2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C63H52F2N4OS/c1-37(2)40-21-26-57-59(32-40)68(62-53(38(3)4)30-42(31-54(62)39(5)6)47-24-22-43(64)33-55(47)65)36-67(57)44-28-41(48-16-13-17-52-51-15-8-10-19-60(51)71-63(48)52)29-46(34-44)70-45-23-25-50-49-14-7-9-18-56(49)69(58(50)35-45)61-20-11-12-27-66-61/h7-35,37-39H,36H2,1-6H3
InChIKeyJCQJXPNVFOTTMK-UHFFFAOYSA-N
MW951.20 g/mol
LogP18.57
Rot. Bonds10

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

2-[3-dibenzothiophen-4-yl-5-[3-[4-(2,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-propan-2-yl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole (PubChem CID 172533948) has the molecular formula C63H52F2N4OS and a molecular weight of 951.20 g/mol. Its IUPAC name is 2-[3-dibenzothiophen-4-yl-5-[3-[4-(2,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-propan-2-yl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole.

Molecular Properties

Compound Name2-[3-dibenzothiophen-4-yl-5-[3-[4-(2,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-propan-2-yl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
PubChem CID172533948
Molecular FormulaC63H52F2N4OS
Molecular Weight951.20 g/mol
Exact Mass950.38
IUPAC Name2-[3-dibenzothiophen-4-yl-5-[3-[4-(2,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-propan-2-yl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
SMILESCC(C)c1ccc2c(c1)N(c1c(C(C)C)cc(-c3ccc(F)cc3F)cc1C(C)C)CN2c1cc(Oc2ccc3c4ccccc4n(-c4ccccn4)c3c2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C63H52F2N4OS/c1-37(2)40-21-26-57-59(32-40)68(62-53(38(3)4)30-42(31-54(62)39(5)6)47-24-22-43(64)33-55(47)65)36-67(57)44-28-41(48-16-13-17-52-51-15-8-10-19-60(51)71-63(48)52)29-46(34-44)70-45-23-25-50-49-14-7-9-18-56(49)69(58(50)35-45)61-20-11-12-27-66-61/h7-35,37-39H,36H2,1-6H3
InChIKeyJCQJXPNVFOTTMK-UHFFFAOYSA-N
XLogP18.57
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.20
LogP ≤ 518.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-dibenzothiophen-4-yl-5-[3-[4-(2,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-propan-2-yl-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-(2,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-propan-2-yl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole?
The IUPAC name of 2-[3-dibenzothiophen-4-yl-5-[3-[4-(2,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-propan-2-yl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole (CID 172533948) is 2-[3-dibenzothiophen-4-yl-5-[3-[4-(2,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-propan-2-yl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole.
What is the SMILES notation for 2-[3-dibenzothiophen-4-yl-5-[3-[4-(2,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-propan-2-yl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole?
The canonical SMILES for 2-[3-dibenzothiophen-4-yl-5-[3-[4-(2,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-propan-2-yl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole is CC(C)c1ccc2c(c1)N(c1c(C(C)C)cc(-c3ccc(F)cc3F)cc1C(C)C)CN2c1cc(Oc2ccc3c4ccccc4n(-c4ccccn4)c3c2)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 2-[3-dibenzothiophen-4-yl-5-[3-[4-(2,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-propan-2-yl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole?
The InChIKey is JCQJXPNVFOTTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H52F2N4OS/c1-37(2)40-21-26-57-59(32-40)68(62-53(38(3)4)30-42(31-54(62)39(5)6)47-24-22-43(64)33-55(47)65)36-67(57)44-28-41(48-16-13-17-52-51-15-8-10-19-60(51)71-63(48)52)29-46(34-44)70-45-23-25-50-49-14-7-9-18-56(49)69(58(50)35-45)61-20-11-12-27-66-61/h7-35,37-39H,36H2,1-6H3.
What are the key properties of 2-[3-dibenzothiophen-4-yl-5-[3-[4-(2,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-propan-2-yl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole?
2-[3-dibenzothiophen-4-yl-5-[3-[4-(2,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-propan-2-yl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole has a molecular weight of 951.20 g/mol, XLogP of 18.57, 10 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-(2,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-propan-2-yl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 172533948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).