5-(2-fluorophenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene

C34H21FOS — CID 91313664

IUPAC5-(2-fluorophenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene
SMILESFc1ccccc1C1(c2ccccc2)C=CC2=CC3=C4OC=CC=C4C4C(=C3C2=C1)Sc1ccccc14
InChIInChI=1S/C34H21FOS/c35-28-14-6-5-13-27(28)34(22-9-2-1-3-10-22)17-16-21-19-25-31(26(21)20-34)33-30(24-12-8-18-36-32(24)25)23-11-4-7-15-29(23)37-33/h1-20,30H
InChIKeyVNJGLHJSJOTFEH-UHFFFAOYSA-N
MW496.61 g/mol
LogP8.43
Rot. Bonds2

About 5-(2-fluorophenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene

5-(2-fluorophenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene (PubChem CID 91313664) has the molecular formula C34H21FOS and a molecular weight of 496.61 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene.

Molecular Properties

Compound Name5-(2-fluorophenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene
PubChem CID91313664
Molecular FormulaC34H21FOS
Molecular Weight496.61 g/mol
Exact Mass496.13
IUPAC Name5-(2-fluorophenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene
SMILESFc1ccccc1C1(c2ccccc2)C=CC2=CC3=C4OC=CC=C4C4C(=C3C2=C1)Sc1ccccc14
InChIInChI=1S/C34H21FOS/c35-28-14-6-5-13-27(28)34(22-9-2-1-3-10-22)17-16-21-19-25-31(26(21)20-34)33-30(24-12-8-18-36-32(24)25)23-11-4-7-15-29(23)37-33/h1-20,30H
InChIKeyVNJGLHJSJOTFEH-UHFFFAOYSA-N
XLogP8.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-(2-fluorophenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene?
The IUPAC name of 5-(2-fluorophenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene (CID 91313664) is 5-(2-fluorophenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene.
What is the SMILES notation for 5-(2-fluorophenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene?
The canonical SMILES for 5-(2-fluorophenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene is Fc1ccccc1C1(c2ccccc2)C=CC2=CC3=C4OC=CC=C4C4C(=C3C2=C1)Sc1ccccc14.
What is the InChIKey of 5-(2-fluorophenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene?
The InChIKey is VNJGLHJSJOTFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21FOS/c35-28-14-6-5-13-27(28)34(22-9-2-1-3-10-22)17-16-21-19-25-31(26(21)20-34)33-30(24-12-8-18-36-32(24)25)23-11-4-7-15-29(23)37-33/h1-20,30H.
What are the key properties of 5-(2-fluorophenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene?
5-(2-fluorophenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene has a molecular weight of 496.61 g/mol, XLogP of 8.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene is sourced from PubChem (CID 91313664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).