2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-fluorophenoxy]propoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol

C83H98Cl2F2N2O4 — CID 58516576

IUPAC2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-fluorophenoxy]propoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(-c2cc(Cl)cc(F)c2OCCCOc2c(F)cc(Cl)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C83H98Cl2F2N2O4/c1-76(2,3)46-82(19,20)52-38-60(72(90)70(40-52)88-66-28-24-48(78(7,8)9)34-56(66)57-35-49(79(10,11)12)25-29-67(57)88)62-42-54(84)44-64(86)74(62)92-32-23-33-93-75-63(43-55(85)45-65(75)87)61-39-53(83(21,22)47-77(4,5)6)41-71(73(61)91)89-68-30-26-50(80(13,14)15)36-58(68)59-37-51(81(16,17)18)27-31-69(59)89/h24-31,34-45,90-91H,23,32-33,46-47H2,1-22H3
InChIKeyIBVFDAQRDRDGEL-UHFFFAOYSA-N
MW1296.61 g/mol
LogP24.68
Rot. Bonds14

About 2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-fluorophenoxy]propoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol

2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-fluorophenoxy]propoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 58516576) has the molecular formula C83H98Cl2F2N2O4 and a molecular weight of 1296.61 g/mol. Its IUPAC name is 2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-fluorophenoxy]propoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-fluorophenoxy]propoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID58516576
Molecular FormulaC83H98Cl2F2N2O4
Molecular Weight1296.61 g/mol
Exact Mass1294.69
IUPAC Name2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-fluorophenoxy]propoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(-c2cc(Cl)cc(F)c2OCCCOc2c(F)cc(Cl)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C83H98Cl2F2N2O4/c1-76(2,3)46-82(19,20)52-38-60(72(90)70(40-52)88-66-28-24-48(78(7,8)9)34-56(66)57-35-49(79(10,11)12)25-29-67(57)88)62-42-54(84)44-64(86)74(62)92-32-23-33-93-75-63(43-55(85)45-65(75)87)61-39-53(83(21,22)47-77(4,5)6)41-71(73(61)91)89-68-30-26-50(80(13,14)15)36-58(68)59-37-51(81(16,17)18)27-31-69(59)89/h24-31,34-45,90-91H,23,32-33,46-47H2,1-22H3
InChIKeyIBVFDAQRDRDGEL-UHFFFAOYSA-N
XLogP24.68
TPSA68.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001296.61
LogP ≤ 524.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-fluorophenoxy]propoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-fluorophenoxy]propoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-fluorophenoxy]propoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 58516576) is 2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-fluorophenoxy]propoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-fluorophenoxy]propoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-fluorophenoxy]propoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1cc(-c2cc(Cl)cc(F)c2OCCCOc2c(F)cc(Cl)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.
What is the InChIKey of 2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-fluorophenoxy]propoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is IBVFDAQRDRDGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H98Cl2F2N2O4/c1-76(2,3)46-82(19,20)52-38-60(72(90)70(40-52)88-66-28-24-48(78(7,8)9)34-56(66)57-35-49(79(10,11)12)25-29-67(57)88)62-42-54(84)44-64(86)74(62)92-32-23-33-93-75-63(43-55(85)45-65(75)87)61-39-53(83(21,22)47-77(4,5)6)41-71(73(61)91)89-68-30-26-50(80(13,14)15)36-58(68)59-37-51(81(16,17)18)27-31-69(59)89/h24-31,34-45,90-91H,23,32-33,46-47H2,1-22H3.
What are the key properties of 2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-fluorophenoxy]propoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-fluorophenoxy]propoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 1296.61 g/mol, XLogP of 24.68, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-fluorophenoxy]propoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 58516576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).