9-[3-[2-[[6-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)phenoxy]methyl]cyclohex-3-en-1-yl]methoxy]phenyl]-5-(1-fluoroethyl)-2-methylphenyl]carbazole

C61H53FN2O2 — CID 71155957

IUPAC9-[3-[2-[[6-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)phenoxy]methyl]cyclohex-3-en-1-yl]methoxy]phenyl]-5-(1-fluoroethyl)-2-methylphenyl]carbazole
SMILESCc1cc(-c2ccccc2OCC2CC=CCC2COc2ccccc2-c2cc(C(C)F)cc(-n3c4ccccc4c4ccccc43)c2C)c(C)c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C61H53FN2O2/c1-39-33-52(40(2)58(34-39)63-54-27-13-7-21-46(54)47-22-8-14-28-55(47)63)50-25-11-17-31-60(50)65-37-43-19-5-6-20-44(43)38-66-61-32-18-12-26-51(61)53-35-45(42(4)62)36-59(41(53)3)64-56-29-15-9-23-48(56)49-24-10-16-30-57(49)64/h5-18,21-36,42-44H,19-20,37-38H2,1-4H3
InChIKeySLICCMCVONPQSM-UHFFFAOYSA-N
MW865.11 g/mol
LogP16.21
Rot. Bonds11

About 9-[3-[2-[[6-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)phenoxy]methyl]cyclohex-3-en-1-yl]methoxy]phenyl]-5-(1-fluoroethyl)-2-methylphenyl]carbazole

9-[3-[2-[[6-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)phenoxy]methyl]cyclohex-3-en-1-yl]methoxy]phenyl]-5-(1-fluoroethyl)-2-methylphenyl]carbazole (PubChem CID 71155957) has the molecular formula C61H53FN2O2 and a molecular weight of 865.11 g/mol. Its IUPAC name is 9-[3-[2-[[6-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)phenoxy]methyl]cyclohex-3-en-1-yl]methoxy]phenyl]-5-(1-fluoroethyl)-2-methylphenyl]carbazole.

Molecular Properties

Compound Name9-[3-[2-[[6-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)phenoxy]methyl]cyclohex-3-en-1-yl]methoxy]phenyl]-5-(1-fluoroethyl)-2-methylphenyl]carbazole
PubChem CID71155957
Molecular FormulaC61H53FN2O2
Molecular Weight865.11 g/mol
Exact Mass864.41
IUPAC Name9-[3-[2-[[6-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)phenoxy]methyl]cyclohex-3-en-1-yl]methoxy]phenyl]-5-(1-fluoroethyl)-2-methylphenyl]carbazole
SMILESCc1cc(-c2ccccc2OCC2CC=CCC2COc2ccccc2-c2cc(C(C)F)cc(-n3c4ccccc4c4ccccc43)c2C)c(C)c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C61H53FN2O2/c1-39-33-52(40(2)58(34-39)63-54-27-13-7-21-46(54)47-22-8-14-28-55(47)63)50-25-11-17-31-60(50)65-37-43-19-5-6-20-44(43)38-66-61-32-18-12-26-51(61)53-35-45(42(4)62)36-59(41(53)3)64-56-29-15-9-23-48(56)49-24-10-16-30-57(49)64/h5-18,21-36,42-44H,19-20,37-38H2,1-4H3
InChIKeySLICCMCVONPQSM-UHFFFAOYSA-N
XLogP16.21
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.11
LogP ≤ 516.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[2-[[6-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)phenoxy]methyl]cyclohex-3-en-1-yl]methoxy]phenyl]-5-(1-fluoroethyl)-2-methylphenyl]carbazole?
The IUPAC name of 9-[3-[2-[[6-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)phenoxy]methyl]cyclohex-3-en-1-yl]methoxy]phenyl]-5-(1-fluoroethyl)-2-methylphenyl]carbazole (CID 71155957) is 9-[3-[2-[[6-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)phenoxy]methyl]cyclohex-3-en-1-yl]methoxy]phenyl]-5-(1-fluoroethyl)-2-methylphenyl]carbazole.
What is the SMILES notation for 9-[3-[2-[[6-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)phenoxy]methyl]cyclohex-3-en-1-yl]methoxy]phenyl]-5-(1-fluoroethyl)-2-methylphenyl]carbazole?
The canonical SMILES for 9-[3-[2-[[6-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)phenoxy]methyl]cyclohex-3-en-1-yl]methoxy]phenyl]-5-(1-fluoroethyl)-2-methylphenyl]carbazole is Cc1cc(-c2ccccc2OCC2CC=CCC2COc2ccccc2-c2cc(C(C)F)cc(-n3c4ccccc4c4ccccc43)c2C)c(C)c(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 9-[3-[2-[[6-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)phenoxy]methyl]cyclohex-3-en-1-yl]methoxy]phenyl]-5-(1-fluoroethyl)-2-methylphenyl]carbazole?
The InChIKey is SLICCMCVONPQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H53FN2O2/c1-39-33-52(40(2)58(34-39)63-54-27-13-7-21-46(54)47-22-8-14-28-55(47)63)50-25-11-17-31-60(50)65-37-43-19-5-6-20-44(43)38-66-61-32-18-12-26-51(61)53-35-45(42(4)62)36-59(41(53)3)64-56-29-15-9-23-48(56)49-24-10-16-30-57(49)64/h5-18,21-36,42-44H,19-20,37-38H2,1-4H3.
What are the key properties of 9-[3-[2-[[6-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)phenoxy]methyl]cyclohex-3-en-1-yl]methoxy]phenyl]-5-(1-fluoroethyl)-2-methylphenyl]carbazole?
9-[3-[2-[[6-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)phenoxy]methyl]cyclohex-3-en-1-yl]methoxy]phenyl]-5-(1-fluoroethyl)-2-methylphenyl]carbazole has a molecular weight of 865.11 g/mol, XLogP of 16.21, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[2-[[6-[[2-(3-carbazol-9-yl-2,5-dimethylphenyl)phenoxy]methyl]cyclohex-3-en-1-yl]methoxy]phenyl]-5-(1-fluoroethyl)-2-methylphenyl]carbazole is sourced from PubChem (CID 71155957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).