N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine

C38H22FNOS — CID 90263637

IUPACN-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine
SMILESFc1ccc(N(c2cc3sc4cc5ccccc5cc4c3c3ccccc23)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C38H22FNOS/c39-25-16-18-26(19-17-25)40(32-14-7-13-30-28-11-5-6-15-34(28)41-38(30)32)33-22-36-37(29-12-4-3-10-27(29)33)31-20-23-8-1-2-9-24(23)21-35(31)42-36/h1-22H
InChIKeyXIPCFNMDFBKAEK-UHFFFAOYSA-N
MW559.67 g/mol
LogP11.87
Rot. Bonds3

About N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine

N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine (PubChem CID 90263637) has the molecular formula C38H22FNOS and a molecular weight of 559.67 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine
PubChem CID90263637
Molecular FormulaC38H22FNOS
Molecular Weight559.67 g/mol
Exact Mass559.14
IUPAC NameN-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine
SMILESFc1ccc(N(c2cc3sc4cc5ccccc5cc4c3c3ccccc23)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C38H22FNOS/c39-25-16-18-26(19-17-25)40(32-14-7-13-30-28-11-5-6-15-34(28)41-38(30)32)33-22-36-37(29-12-4-3-10-27(29)33)31-20-23-8-1-2-9-24(23)21-35(31)42-36/h1-22H
InChIKeyXIPCFNMDFBKAEK-UHFFFAOYSA-N
XLogP11.87
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine?
The IUPAC name of N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine (CID 90263637) is N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine.
What is the SMILES notation for N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine?
The canonical SMILES for N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine is Fc1ccc(N(c2cc3sc4cc5ccccc5cc4c3c3ccccc23)c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine?
The InChIKey is XIPCFNMDFBKAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22FNOS/c39-25-16-18-26(19-17-25)40(32-14-7-13-30-28-11-5-6-15-34(28)41-38(30)32)33-22-36-37(29-12-4-3-10-27(29)33)31-20-23-8-1-2-9-24(23)21-35(31)42-36/h1-22H.
What are the key properties of N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine?
N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine has a molecular weight of 559.67 g/mol, XLogP of 11.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine is sourced from PubChem (CID 90263637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).