2-[6-[3-[2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-2,3-difluorophenyl]-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol

C91H84F4N2O4 — CID 87148357

IUPAC2-[6-[3-[2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-2,3-difluorophenyl]-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)C1=CC(n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)C(O)(OCCCOc2ccc(F)c(F)c2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c2O)C(c2cccc(F)c2F)=C1
InChIInChI=1S/C91H84F4N2O4/c1-87(2,3)55-89(7,8)65-51-72(86(98)80(53-65)96-76-40-35-61(57-25-15-11-16-26-57)47-68(76)69-48-62(36-41-77(69)96)58-27-17-12-18-28-58)83-81(44-39-75(93)85(83)95)100-45-24-46-101-91(99)73(67-33-23-34-74(92)84(67)94)52-66(90(9,10)56-88(4,5)6)54-82(91)97-78-42-37-63(59-29-19-13-20-30-59)49-70(78)71-50-64(38-43-79(71)97)60-31-21-14-22-32-60/h11-23,25-44,47-54,82,98-99H,24,45-46,55-56H2,1-10H3
InChIKeyQJEPNFIEGMGNPN-UHFFFAOYSA-N
MW1345.67 g/mol
LogP24.40
Rot. Bonds18

About 2-[6-[3-[2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-2,3-difluorophenyl]-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol

2-[6-[3-[2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-2,3-difluorophenyl]-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 87148357) has the molecular formula C91H84F4N2O4 and a molecular weight of 1345.67 g/mol. Its IUPAC name is 2-[6-[3-[2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-2,3-difluorophenyl]-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-[6-[3-[2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-2,3-difluorophenyl]-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID87148357
Molecular FormulaC91H84F4N2O4
Molecular Weight1345.67 g/mol
Exact Mass1344.64
IUPAC Name2-[6-[3-[2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-2,3-difluorophenyl]-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)C1=CC(n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)C(O)(OCCCOc2ccc(F)c(F)c2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c2O)C(c2cccc(F)c2F)=C1
InChIInChI=1S/C91H84F4N2O4/c1-87(2,3)55-89(7,8)65-51-72(86(98)80(53-65)96-76-40-35-61(57-25-15-11-16-26-57)47-68(76)69-48-62(36-41-77(69)96)58-27-17-12-18-28-58)83-81(44-39-75(93)85(83)95)100-45-24-46-101-91(99)73(67-33-23-34-74(92)84(67)94)52-66(90(9,10)56-88(4,5)6)54-82(91)97-78-42-37-63(59-29-19-13-20-30-59)49-70(78)71-50-64(38-43-79(71)97)60-31-21-14-22-32-60/h11-23,25-44,47-54,82,98-99H,24,45-46,55-56H2,1-10H3
InChIKeyQJEPNFIEGMGNPN-UHFFFAOYSA-N
XLogP24.40
TPSA68.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001345.67
LogP ≤ 524.40
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'}

Analyze 2-[6-[3-[2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-2,3-difluorophenyl]-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol with MolForge

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Related Compounds

CID 58219174
CID 58219174
CID 20749780
CID 20749780
CID 21026631
CID 21026631
CID 58516562
CID 58516562
CID 58516576
CID 58516576
CID 87148181
CID 87148181
CID 87148264
CID 87148264
CID 87148292
CID 87148292
CID 87148326
CID 87148326
CID 87148526
CID 87148526
CID 87148569
CID 87148569
CID 87411620
CID 87411620

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-2,3-difluorophenyl]-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-[6-[3-[2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-2,3-difluorophenyl]-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 87148357) is 2-[6-[3-[2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-2,3-difluorophenyl]-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-[6-[3-[2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-2,3-difluorophenyl]-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-[6-[3-[2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-2,3-difluorophenyl]-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)C1=CC(n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)C(O)(OCCCOc2ccc(F)c(F)c2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c2O)C(c2cccc(F)c2F)=C1.
What is the InChIKey of 2-[6-[3-[2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-2,3-difluorophenyl]-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is QJEPNFIEGMGNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H84F4N2O4/c1-87(2,3)55-89(7,8)65-51-72(86(98)80(53-65)96-76-40-35-61(57-25-15-11-16-26-57)47-68(76)69-48-62(36-41-77(69)96)58-27-17-12-18-28-58)83-81(44-39-75(93)85(83)95)100-45-24-46-101-91(99)73(67-33-23-34-74(92)84(67)94)52-66(90(9,10)56-88(4,5)6)54-82(91)97-78-42-37-63(59-29-19-13-20-30-59)49-70(78)71-50-64(38-43-79(71)97)60-31-21-14-22-32-60/h11-23,25-44,47-54,82,98-99H,24,45-46,55-56H2,1-10H3.
What are the key properties of 2-[6-[3-[2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-2,3-difluorophenyl]-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-[6-[3-[2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-2,3-difluorophenyl]-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 1345.67 g/mol, XLogP of 24.40, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-2,3-difluorophenyl]-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 87148357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).