2-[2-[2-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)-4,5-difluorophenoxy]methyl-di(propan-2-yl)-λ4-sulfanyl]ethyl]-4,5-difluorophenyl]-6-(1,2-dihydrocarbazol-9-yl)-4-methylaniline

C60H57F4N3OS — CID 142441915

IUPAC2-[2-[2-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)-4,5-difluorophenoxy]methyl-di(propan-2-yl)-λ4-sulfanyl]ethyl]-4,5-difluorophenyl]-6-(1,2-dihydrocarbazol-9-yl)-4-methylaniline
SMILESCc1cc(-c2cc(F)c(F)cc2CCS(COc2cc(F)c(F)cc2-c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2C)(C(C)C)C(C)C)c(N)c(-n2c3c(c4ccccc42)C=CCC3)c1
InChIInChI=1S/C60H57F4N3OS/c1-35(2)69(36(3)4,25-24-40-30-49(61)50(62)31-46(40)48-27-38(6)29-58(60(48)65)67-55-22-14-10-18-43(55)44-19-11-15-23-56(44)67)34-68-59-33-52(64)51(63)32-47(59)45-26-37(5)28-57(39(45)7)66-53-20-12-8-16-41(53)42-17-9-13-21-54(42)66/h8-14,16-22,26-33,35-36H,15,23-25,34,65H2,1-7H3
InChIKeyMCIGOPMDDXDOLG-UHFFFAOYSA-N
MW944.19 g/mol
LogP16.29
Rot. Bonds12

About 2-[2-[2-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)-4,5-difluorophenoxy]methyl-di(propan-2-yl)-λ4-sulfanyl]ethyl]-4,5-difluorophenyl]-6-(1,2-dihydrocarbazol-9-yl)-4-methylaniline

2-[2-[2-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)-4,5-difluorophenoxy]methyl-di(propan-2-yl)-λ4-sulfanyl]ethyl]-4,5-difluorophenyl]-6-(1,2-dihydrocarbazol-9-yl)-4-methylaniline (PubChem CID 142441915) has the molecular formula C60H57F4N3OS and a molecular weight of 944.19 g/mol. Its IUPAC name is 2-[2-[2-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)-4,5-difluorophenoxy]methyl-di(propan-2-yl)-λ4-sulfanyl]ethyl]-4,5-difluorophenyl]-6-(1,2-dihydrocarbazol-9-yl)-4-methylaniline.

Molecular Properties

Compound Name2-[2-[2-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)-4,5-difluorophenoxy]methyl-di(propan-2-yl)-λ4-sulfanyl]ethyl]-4,5-difluorophenyl]-6-(1,2-dihydrocarbazol-9-yl)-4-methylaniline
PubChem CID142441915
Molecular FormulaC60H57F4N3OS
Molecular Weight944.19 g/mol
Exact Mass943.42
IUPAC Name2-[2-[2-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)-4,5-difluorophenoxy]methyl-di(propan-2-yl)-λ4-sulfanyl]ethyl]-4,5-difluorophenyl]-6-(1,2-dihydrocarbazol-9-yl)-4-methylaniline
SMILESCc1cc(-c2cc(F)c(F)cc2CCS(COc2cc(F)c(F)cc2-c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2C)(C(C)C)C(C)C)c(N)c(-n2c3c(c4ccccc42)C=CCC3)c1
InChIInChI=1S/C60H57F4N3OS/c1-35(2)69(36(3)4,25-24-40-30-49(61)50(62)31-46(40)48-27-38(6)29-58(60(48)65)67-55-22-14-10-18-43(55)44-19-11-15-23-56(44)67)34-68-59-33-52(64)51(63)32-47(59)45-26-37(5)28-57(39(45)7)66-53-20-12-8-16-41(53)42-17-9-13-21-54(42)66/h8-14,16-22,26-33,35-36H,15,23-25,34,65H2,1-7H3
InChIKeyMCIGOPMDDXDOLG-UHFFFAOYSA-N
XLogP16.29
TPSA45.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.19
LogP ≤ 516.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[2-[2-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)-4,5-difluorophenoxy]methyl-di(propan-2-yl)-λ4-sulfanyl]ethyl]-4,5-difluorophenyl]-6-(1,2-dihydrocarbazol-9-yl)-4-methylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)-4,5-difluorophenoxy]methyl-di(propan-2-yl)-λ4-sulfanyl]ethyl]-4,5-difluorophenyl]-6-(1,2-dihydrocarbazol-9-yl)-4-methylaniline?
The IUPAC name of 2-[2-[2-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)-4,5-difluorophenoxy]methyl-di(propan-2-yl)-λ4-sulfanyl]ethyl]-4,5-difluorophenyl]-6-(1,2-dihydrocarbazol-9-yl)-4-methylaniline (CID 142441915) is 2-[2-[2-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)-4,5-difluorophenoxy]methyl-di(propan-2-yl)-λ4-sulfanyl]ethyl]-4,5-difluorophenyl]-6-(1,2-dihydrocarbazol-9-yl)-4-methylaniline.
What is the SMILES notation for 2-[2-[2-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)-4,5-difluorophenoxy]methyl-di(propan-2-yl)-λ4-sulfanyl]ethyl]-4,5-difluorophenyl]-6-(1,2-dihydrocarbazol-9-yl)-4-methylaniline?
The canonical SMILES for 2-[2-[2-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)-4,5-difluorophenoxy]methyl-di(propan-2-yl)-λ4-sulfanyl]ethyl]-4,5-difluorophenyl]-6-(1,2-dihydrocarbazol-9-yl)-4-methylaniline is Cc1cc(-c2cc(F)c(F)cc2CCS(COc2cc(F)c(F)cc2-c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2C)(C(C)C)C(C)C)c(N)c(-n2c3c(c4ccccc42)C=CCC3)c1.
What is the InChIKey of 2-[2-[2-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)-4,5-difluorophenoxy]methyl-di(propan-2-yl)-λ4-sulfanyl]ethyl]-4,5-difluorophenyl]-6-(1,2-dihydrocarbazol-9-yl)-4-methylaniline?
The InChIKey is MCIGOPMDDXDOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H57F4N3OS/c1-35(2)69(36(3)4,25-24-40-30-49(61)50(62)31-46(40)48-27-38(6)29-58(60(48)65)67-55-22-14-10-18-43(55)44-19-11-15-23-56(44)67)34-68-59-33-52(64)51(63)32-47(59)45-26-37(5)28-57(39(45)7)66-53-20-12-8-16-41(53)42-17-9-13-21-54(42)66/h8-14,16-22,26-33,35-36H,15,23-25,34,65H2,1-7H3.
What are the key properties of 2-[2-[2-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)-4,5-difluorophenoxy]methyl-di(propan-2-yl)-λ4-sulfanyl]ethyl]-4,5-difluorophenyl]-6-(1,2-dihydrocarbazol-9-yl)-4-methylaniline?
2-[2-[2-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)-4,5-difluorophenoxy]methyl-di(propan-2-yl)-λ4-sulfanyl]ethyl]-4,5-difluorophenyl]-6-(1,2-dihydrocarbazol-9-yl)-4-methylaniline has a molecular weight of 944.19 g/mol, XLogP of 16.29, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)-4,5-difluorophenoxy]methyl-di(propan-2-yl)-λ4-sulfanyl]ethyl]-4,5-difluorophenyl]-6-(1,2-dihydrocarbazol-9-yl)-4-methylaniline is sourced from PubChem (CID 142441915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).