22-[6-(3,5-difluorophenyl)naphthalen-2-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene

C36H17F2NS — CID 90250079

IUPAC22-[6-(3,5-difluorophenyl)naphthalen-2-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
SMILESFc1cc(F)cc(-c2ccc3cc(-n4c5ccc6ccc7sc8ccc9ccc4c4c9c8c7c6c45)ccc3c2)c1
InChIInChI=1S/C36H17F2NS/c37-24-14-23(15-25(38)17-24)21-1-2-22-16-26(8-3-20(22)13-21)39-27-9-4-18-6-11-29-35-31(18)33(27)34-28(39)10-5-19-7-12-30(40-29)36(35)32(19)34/h1-17H
InChIKeyNREPWHPAETZKJB-UHFFFAOYSA-N
MW533.60 g/mol
LogP10.87
Rot. Bonds2

About 22-[6-(3,5-difluorophenyl)naphthalen-2-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene

22-[6-(3,5-difluorophenyl)naphthalen-2-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene (PubChem CID 90250079) has the molecular formula C36H17F2NS and a molecular weight of 533.60 g/mol. Its IUPAC name is 22-[6-(3,5-difluorophenyl)naphthalen-2-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene.

Molecular Properties

Compound Name22-[6-(3,5-difluorophenyl)naphthalen-2-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
PubChem CID90250079
Molecular FormulaC36H17F2NS
Molecular Weight533.60 g/mol
Exact Mass533.10
IUPAC Name22-[6-(3,5-difluorophenyl)naphthalen-2-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
SMILESFc1cc(F)cc(-c2ccc3cc(-n4c5ccc6ccc7sc8ccc9ccc4c4c9c8c7c6c45)ccc3c2)c1
InChIInChI=1S/C36H17F2NS/c37-24-14-23(15-25(38)17-24)21-1-2-22-16-26(8-3-20(22)13-21)39-27-9-4-18-6-11-29-35-31(18)33(27)34-28(39)10-5-19-7-12-30(40-29)36(35)32(19)34/h1-17H
InChIKeyNREPWHPAETZKJB-UHFFFAOYSA-N
XLogP10.87
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 22-[6-(3,5-difluorophenyl)naphthalen-2-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene?
The IUPAC name of 22-[6-(3,5-difluorophenyl)naphthalen-2-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene (CID 90250079) is 22-[6-(3,5-difluorophenyl)naphthalen-2-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene.
What is the SMILES notation for 22-[6-(3,5-difluorophenyl)naphthalen-2-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene?
The canonical SMILES for 22-[6-(3,5-difluorophenyl)naphthalen-2-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene is Fc1cc(F)cc(-c2ccc3cc(-n4c5ccc6ccc7sc8ccc9ccc4c4c9c8c7c6c45)ccc3c2)c1.
What is the InChIKey of 22-[6-(3,5-difluorophenyl)naphthalen-2-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene?
The InChIKey is NREPWHPAETZKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H17F2NS/c37-24-14-23(15-25(38)17-24)21-1-2-22-16-26(8-3-20(22)13-21)39-27-9-4-18-6-11-29-35-31(18)33(27)34-28(39)10-5-19-7-12-30(40-29)36(35)32(19)34/h1-17H.
What are the key properties of 22-[6-(3,5-difluorophenyl)naphthalen-2-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene?
22-[6-(3,5-difluorophenyl)naphthalen-2-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene has a molecular weight of 533.60 g/mol, XLogP of 10.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[6-(3,5-difluorophenyl)naphthalen-2-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene is sourced from PubChem (CID 90250079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).