5-(9,9-diphenylfluoren-2-yl)-10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene

C54H38F2O2 — CID 168851512

IUPAC5-(9,9-diphenylfluoren-2-yl)-10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
SMILESCOc1ccc(C2(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)C=Cc3c4c(c5ccc(F)cc5c3O2)-c2ccc(F)cc2C4(C)C)cc1
InChIInChI=1S/C54H38F2O2/c1-52(2)47-32-38(56)22-27-43(47)49-42-26-21-37(55)31-45(42)51-44(50(49)52)28-29-53(58-51,33-18-23-39(57-3)24-19-33)36-20-25-41-40-16-10-11-17-46(40)54(48(41)30-36,34-12-6-4-7-13-34)35-14-8-5-9-15-35/h4-32H,1-3H3
InChIKeyWZBBQIRLDRJZPQ-UHFFFAOYSA-N
MW756.89 g/mol
LogP13.15
Rot. Bonds5

About 5-(9,9-diphenylfluoren-2-yl)-10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene

5-(9,9-diphenylfluoren-2-yl)-10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene (PubChem CID 168851512) has the molecular formula C54H38F2O2 and a molecular weight of 756.89 g/mol. Its IUPAC name is 5-(9,9-diphenylfluoren-2-yl)-10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name5-(9,9-diphenylfluoren-2-yl)-10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
PubChem CID168851512
Molecular FormulaC54H38F2O2
Molecular Weight756.89 g/mol
Exact Mass756.28
IUPAC Name5-(9,9-diphenylfluoren-2-yl)-10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
SMILESCOc1ccc(C2(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)C=Cc3c4c(c5ccc(F)cc5c3O2)-c2ccc(F)cc2C4(C)C)cc1
InChIInChI=1S/C54H38F2O2/c1-52(2)47-32-38(56)22-27-43(47)49-42-26-21-37(55)31-45(42)51-44(50(49)52)28-29-53(58-51,33-18-23-39(57-3)24-19-33)36-20-25-41-40-16-10-11-17-46(40)54(48(41)30-36,34-12-6-4-7-13-34)35-14-8-5-9-15-35/h4-32H,1-3H3
InChIKeyWZBBQIRLDRJZPQ-UHFFFAOYSA-N
XLogP13.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.89
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-(9,9-diphenylfluoren-2-yl)-10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(9,9-diphenylfluoren-2-yl)-10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene?
The IUPAC name of 5-(9,9-diphenylfluoren-2-yl)-10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene (CID 168851512) is 5-(9,9-diphenylfluoren-2-yl)-10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene.
What is the SMILES notation for 5-(9,9-diphenylfluoren-2-yl)-10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene?
The canonical SMILES for 5-(9,9-diphenylfluoren-2-yl)-10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene is COc1ccc(C2(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)C=Cc3c4c(c5ccc(F)cc5c3O2)-c2ccc(F)cc2C4(C)C)cc1.
What is the InChIKey of 5-(9,9-diphenylfluoren-2-yl)-10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene?
The InChIKey is WZBBQIRLDRJZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38F2O2/c1-52(2)47-32-38(56)22-27-43(47)49-42-26-21-37(55)31-45(42)51-44(50(49)52)28-29-53(58-51,33-18-23-39(57-3)24-19-33)36-20-25-41-40-16-10-11-17-46(40)54(48(41)30-36,34-12-6-4-7-13-34)35-14-8-5-9-15-35/h4-32H,1-3H3.
What are the key properties of 5-(9,9-diphenylfluoren-2-yl)-10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene?
5-(9,9-diphenylfluoren-2-yl)-10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene has a molecular weight of 756.89 g/mol, XLogP of 13.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9,9-diphenylfluoren-2-yl)-10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene is sourced from PubChem (CID 168851512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).