2-[5-chloro-2-[3-[2-(3-chloro-5-fluorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol

C83H100Cl2F2N2O4 — CID 87411649

IUPAC2-[5-chloro-2-[3-[2-(3-chloro-5-fluorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)C1=CC(n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)C(O)(OCCCOc2c(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(c2cc(F)cc(Cl)c2)=C1
InChIInChI=1S/C83H100Cl2F2N2O4/c1-75(2,3)47-81(19,20)54-40-63(73(90)71(42-54)88-67-28-24-50(77(7,8)9)36-59(67)60-37-51(78(10,11)12)25-29-68(60)88)64-45-57(85)46-66(87)74(64)92-32-23-33-93-83(91)65(49-34-56(84)44-58(86)35-49)41-55(82(21,22)48-76(4,5)6)43-72(83)89-69-30-26-52(79(13,14)15)38-61(69)62-39-53(80(16,17)18)27-31-70(62)89/h24-31,34-46,72,90-91H,23,32-33,47-48H2,1-22H3
InChIKeyPEPGGPNLVLPYCY-UHFFFAOYSA-N
MW1298.62 g/mol
LogP23.95
Rot. Bonds14

About 2-[5-chloro-2-[3-[2-(3-chloro-5-fluorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol

2-[5-chloro-2-[3-[2-(3-chloro-5-fluorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 87411649) has the molecular formula C83H100Cl2F2N2O4 and a molecular weight of 1298.62 g/mol. Its IUPAC name is 2-[5-chloro-2-[3-[2-(3-chloro-5-fluorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-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-[2-(3-chloro-5-fluorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID87411649
Molecular FormulaC83H100Cl2F2N2O4
Molecular Weight1298.62 g/mol
Exact Mass1296.70
IUPAC Name2-[5-chloro-2-[3-[2-(3-chloro-5-fluorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)C1=CC(n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)C(O)(OCCCOc2c(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(c2cc(F)cc(Cl)c2)=C1
InChIInChI=1S/C83H100Cl2F2N2O4/c1-75(2,3)47-81(19,20)54-40-63(73(90)71(42-54)88-67-28-24-50(77(7,8)9)36-59(67)60-37-51(78(10,11)12)25-29-68(60)88)64-45-57(85)46-66(87)74(64)92-32-23-33-93-83(91)65(49-34-56(84)44-58(86)35-49)41-55(82(21,22)48-76(4,5)6)43-72(83)89-69-30-26-52(79(13,14)15)38-61(69)62-39-53(80(16,17)18)27-31-70(62)89/h24-31,34-46,72,90-91H,23,32-33,47-48H2,1-22H3
InChIKeyPEPGGPNLVLPYCY-UHFFFAOYSA-N
XLogP23.95
TPSA68.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001298.62
LogP ≤ 523.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[3-[2-(3-chloro-5-fluorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-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-[2-(3-chloro-5-fluorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 87411649) is 2-[5-chloro-2-[3-[2-(3-chloro-5-fluorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-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-[2-(3-chloro-5-fluorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-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-[2-(3-chloro-5-fluorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)C1=CC(n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)C(O)(OCCCOc2c(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(c2cc(F)cc(Cl)c2)=C1.
What is the InChIKey of 2-[5-chloro-2-[3-[2-(3-chloro-5-fluorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is PEPGGPNLVLPYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H100Cl2F2N2O4/c1-75(2,3)47-81(19,20)54-40-63(73(90)71(42-54)88-67-28-24-50(77(7,8)9)36-59(67)60-37-51(78(10,11)12)25-29-68(60)88)64-45-57(85)46-66(87)74(64)92-32-23-33-93-83(91)65(49-34-56(84)44-58(86)35-49)41-55(82(21,22)48-76(4,5)6)43-72(83)89-69-30-26-52(79(13,14)15)38-61(69)62-39-53(80(16,17)18)27-31-70(62)89/h24-31,34-46,72,90-91H,23,32-33,47-48H2,1-22H3.
What are the key properties of 2-[5-chloro-2-[3-[2-(3-chloro-5-fluorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-[5-chloro-2-[3-[2-(3-chloro-5-fluorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 1298.62 g/mol, XLogP of 23.95, 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-[2-(3-chloro-5-fluorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 87411649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).