2,7-ditert-butyl-9-[5-[2-[5-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]pentyl]-5-fluorophenyl]-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]carbazole

C86H108F2N2O — CID 164879230

IUPAC2,7-ditert-butyl-9-[5-[2-[5-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]pentyl]-5-fluorophenyl]-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]carbazole
SMILESCc1c(-c2cc(F)ccc2OCCCCCc2ccc(F)cc2C2=CC(C(C)(C)CC(C)(C)C)=CC(n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)C2)cc(C(C)(C)CC(C)(C)C)cc1-n1c2cc(C(C)(C)C)ccc2c2ccc(C(C)(C)C)cc21
InChIInChI=1S/C86H108F2N2O/c1-54-70(44-62(86(22,23)53-80(5,6)7)49-73(54)90-76-47-59(83(14,15)16)31-37-68(76)69-38-32-60(48-77(69)90)84(17,18)19)72-51-64(88)34-39-78(72)91-40-26-24-25-27-55-28-33-63(87)50-71(55)56-41-61(85(20,21)52-79(2,3)4)43-65(42-56)89-74-45-57(81(8,9)10)29-35-66(74)67-36-30-58(46-75(67)89)82(11,12)13/h28-39,41,43-51,65H,24-27,40,42,52-53H2,1-23H3
InChIKeySHKKEMSSYMWMMD-UHFFFAOYSA-N
MW1223.82 g/mol
LogP25.26
Rot. Bonds15

About 2,7-ditert-butyl-9-[5-[2-[5-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]pentyl]-5-fluorophenyl]-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]carbazole

2,7-ditert-butyl-9-[5-[2-[5-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]pentyl]-5-fluorophenyl]-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]carbazole (PubChem CID 164879230) has the molecular formula C86H108F2N2O and a molecular weight of 1223.82 g/mol. Its IUPAC name is 2,7-ditert-butyl-9-[5-[2-[5-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]pentyl]-5-fluorophenyl]-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]carbazole.

Molecular Properties

Compound Name2,7-ditert-butyl-9-[5-[2-[5-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]pentyl]-5-fluorophenyl]-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]carbazole
PubChem CID164879230
Molecular FormulaC86H108F2N2O
Molecular Weight1223.82 g/mol
Exact Mass1222.84
IUPAC Name2,7-ditert-butyl-9-[5-[2-[5-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]pentyl]-5-fluorophenyl]-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]carbazole
SMILESCc1c(-c2cc(F)ccc2OCCCCCc2ccc(F)cc2C2=CC(C(C)(C)CC(C)(C)C)=CC(n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)C2)cc(C(C)(C)CC(C)(C)C)cc1-n1c2cc(C(C)(C)C)ccc2c2ccc(C(C)(C)C)cc21
InChIInChI=1S/C86H108F2N2O/c1-54-70(44-62(86(22,23)53-80(5,6)7)49-73(54)90-76-47-59(83(14,15)16)31-37-68(76)69-38-32-60(48-77(69)90)84(17,18)19)72-51-64(88)34-39-78(72)91-40-26-24-25-27-55-28-33-63(87)50-71(55)56-41-61(85(20,21)52-79(2,3)4)43-65(42-56)89-74-45-57(81(8,9)10)29-35-66(74)67-36-30-58(46-75(67)89)82(11,12)13/h28-39,41,43-51,65H,24-27,40,42,52-53H2,1-23H3
InChIKeySHKKEMSSYMWMMD-UHFFFAOYSA-N
XLogP25.26
TPSA19.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001223.82
LogP ≤ 525.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,7-ditert-butyl-9-[5-[2-[5-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]pentyl]-5-fluorophenyl]-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-9-[5-[2-[5-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]pentyl]-5-fluorophenyl]-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]carbazole?
The IUPAC name of 2,7-ditert-butyl-9-[5-[2-[5-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]pentyl]-5-fluorophenyl]-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]carbazole (CID 164879230) is 2,7-ditert-butyl-9-[5-[2-[5-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]pentyl]-5-fluorophenyl]-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]carbazole.
What is the SMILES notation for 2,7-ditert-butyl-9-[5-[2-[5-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]pentyl]-5-fluorophenyl]-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]carbazole?
The canonical SMILES for 2,7-ditert-butyl-9-[5-[2-[5-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]pentyl]-5-fluorophenyl]-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]carbazole is Cc1c(-c2cc(F)ccc2OCCCCCc2ccc(F)cc2C2=CC(C(C)(C)CC(C)(C)C)=CC(n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)C2)cc(C(C)(C)CC(C)(C)C)cc1-n1c2cc(C(C)(C)C)ccc2c2ccc(C(C)(C)C)cc21.
What is the InChIKey of 2,7-ditert-butyl-9-[5-[2-[5-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]pentyl]-5-fluorophenyl]-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]carbazole?
The InChIKey is SHKKEMSSYMWMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H108F2N2O/c1-54-70(44-62(86(22,23)53-80(5,6)7)49-73(54)90-76-47-59(83(14,15)16)31-37-68(76)69-38-32-60(48-77(69)90)84(17,18)19)72-51-64(88)34-39-78(72)91-40-26-24-25-27-55-28-33-63(87)50-71(55)56-41-61(85(20,21)52-79(2,3)4)43-65(42-56)89-74-45-57(81(8,9)10)29-35-66(74)67-36-30-58(46-75(67)89)82(11,12)13/h28-39,41,43-51,65H,24-27,40,42,52-53H2,1-23H3.
What are the key properties of 2,7-ditert-butyl-9-[5-[2-[5-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]pentyl]-5-fluorophenyl]-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]carbazole?
2,7-ditert-butyl-9-[5-[2-[5-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]pentyl]-5-fluorophenyl]-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]carbazole has a molecular weight of 1223.82 g/mol, XLogP of 25.26, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-9-[5-[2-[5-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]pentyl]-5-fluorophenyl]-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]carbazole is sourced from PubChem (CID 164879230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).