18-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene

C67H73FO2 — CID 88531926

IUPAC18-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
SMILESCCCCOc1ccc(C2(c3ccc(F)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccc(-c3ccc5c(c3)C(CC(CC)CCCC)(CC(CC)CCCC)c3ccccc3-5)cc2C4(C)C)cc1
InChIInChI=1S/C67H73FO2/c1-8-13-20-45(11-4)43-66(44-46(12-5)21-14-9-2)59-25-19-18-22-53(59)54-36-26-48(42-61(54)66)47-27-37-57-60(41-47)65(6,7)63-58-38-39-67(49-28-32-51(68)33-29-49,50-30-34-52(35-31-50)69-40-15-10-3)70-64(58)56-24-17-16-23-55(56)62(57)63/h16-19,22-39,41-42,45-46H,8-15,20-21,40,43-44H2,1-7H3
InChIKeyMWIAYHGISNGLFX-UHFFFAOYSA-N
MW929.32 g/mol
LogP18.96
Rot. Bonds19

About 18-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene

18-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene (PubChem CID 88531926) has the molecular formula C67H73FO2 and a molecular weight of 929.32 g/mol. Its IUPAC name is 18-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name18-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
PubChem CID88531926
Molecular FormulaC67H73FO2
Molecular Weight929.32 g/mol
Exact Mass928.56
IUPAC Name18-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
SMILESCCCCOc1ccc(C2(c3ccc(F)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccc(-c3ccc5c(c3)C(CC(CC)CCCC)(CC(CC)CCCC)c3ccccc3-5)cc2C4(C)C)cc1
InChIInChI=1S/C67H73FO2/c1-8-13-20-45(11-4)43-66(44-46(12-5)21-14-9-2)59-25-19-18-22-53(59)54-36-26-48(42-61(54)66)47-27-37-57-60(41-47)65(6,7)63-58-38-39-67(49-28-32-51(68)33-29-49,50-30-34-52(35-31-50)69-40-15-10-3)70-64(58)56-24-17-16-23-55(56)62(57)63/h16-19,22-39,41-42,45-46H,8-15,20-21,40,43-44H2,1-7H3
InChIKeyMWIAYHGISNGLFX-UHFFFAOYSA-N
XLogP18.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.32
LogP ≤ 518.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 18-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?
The IUPAC name of 18-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene (CID 88531926) is 18-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene.
What is the SMILES notation for 18-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?
The canonical SMILES for 18-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene is CCCCOc1ccc(C2(c3ccc(F)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccc(-c3ccc5c(c3)C(CC(CC)CCCC)(CC(CC)CCCC)c3ccccc3-5)cc2C4(C)C)cc1.
What is the InChIKey of 18-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?
The InChIKey is MWIAYHGISNGLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H73FO2/c1-8-13-20-45(11-4)43-66(44-46(12-5)21-14-9-2)59-25-19-18-22-53(59)54-36-26-48(42-61(54)66)47-27-37-57-60(41-47)65(6,7)63-58-38-39-67(49-28-32-51(68)33-29-49,50-30-34-52(35-31-50)69-40-15-10-3)70-64(58)56-24-17-16-23-55(56)62(57)63/h16-19,22-39,41-42,45-46H,8-15,20-21,40,43-44H2,1-7H3.
What are the key properties of 18-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?
18-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene has a molecular weight of 929.32 g/mol, XLogP of 18.96, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene is sourced from PubChem (CID 88531926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).