17-(4-fluorophenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene

C35H21FS — CID 146578148

IUPAC17-(4-fluorophenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
SMILESFc1ccc(C2c3c(c4ccccc4c4ccccc34)Sc3c2c2ccccc2c2ccccc32)cc1
InChIInChI=1S/C35H21FS/c36-22-19-17-21(18-20-22)31-32-27-13-5-1-9-23(27)25-11-3-7-15-29(25)34(32)37-35-30-16-8-4-12-26(30)24-10-2-6-14-28(24)33(31)35/h1-20,31H
InChIKeyUPXKUSZTCMLXPZ-UHFFFAOYSA-N
MW492.62 g/mol
LogP10.08
Rot. Bonds1

About 17-(4-fluorophenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene

17-(4-fluorophenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene (PubChem CID 146578148) has the molecular formula C35H21FS and a molecular weight of 492.62 g/mol. Its IUPAC name is 17-(4-fluorophenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene.

Molecular Properties

Compound Name17-(4-fluorophenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
PubChem CID146578148
Molecular FormulaC35H21FS
Molecular Weight492.62 g/mol
Exact Mass492.13
IUPAC Name17-(4-fluorophenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
SMILESFc1ccc(C2c3c(c4ccccc4c4ccccc34)Sc3c2c2ccccc2c2ccccc32)cc1
InChIInChI=1S/C35H21FS/c36-22-19-17-21(18-20-22)31-32-27-13-5-1-9-23(27)25-11-3-7-15-29(25)34(32)37-35-30-16-8-4-12-26(30)24-10-2-6-14-28(24)33(31)35/h1-20,31H
InChIKeyUPXKUSZTCMLXPZ-UHFFFAOYSA-N
XLogP10.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 17-(4-fluorophenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(4-fluorophenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?
The IUPAC name of 17-(4-fluorophenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene (CID 146578148) is 17-(4-fluorophenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene.
What is the SMILES notation for 17-(4-fluorophenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?
The canonical SMILES for 17-(4-fluorophenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene is Fc1ccc(C2c3c(c4ccccc4c4ccccc34)Sc3c2c2ccccc2c2ccccc32)cc1.
What is the InChIKey of 17-(4-fluorophenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?
The InChIKey is UPXKUSZTCMLXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21FS/c36-22-19-17-21(18-20-22)31-32-27-13-5-1-9-23(27)25-11-3-7-15-29(25)34(32)37-35-30-16-8-4-12-26(30)24-10-2-6-14-28(24)33(31)35/h1-20,31H.
What are the key properties of 17-(4-fluorophenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?
17-(4-fluorophenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene has a molecular weight of 492.62 g/mol, XLogP of 10.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-fluorophenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene is sourced from PubChem (CID 146578148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).