9-[2-(2,7,8,9-tetrahydro-1H-fluoren-9-ylsulfanyl)phenyl]-3,4,5,6,7,8-hexahydro-2H-azonine

C27H31NS — CID 142160712

IUPAC9-[2-(2,7,8,9-tetrahydro-1H-fluoren-9-ylsulfanyl)phenyl]-3,4,5,6,7,8-hexahydro-2H-azonine
SMILESC1=CC2=C(CC1)C(Sc1ccccc1/C1=N/CCCCCCC1)C1=C2C=CCC1
InChIInChI=1S/C27H31NS/c1-2-4-17-25(28-19-11-3-1)24-16-9-10-18-26(24)29-27-22-14-7-5-12-20(22)21-13-6-8-15-23(21)27/h5-6,9-10,12-13,16,18,27H,1-4,7-8,11,14-15,17,19H2/b28-25+
InChIKeyPQGFQHCZFHQMPH-AZPGRJICSA-N
MW401.62 g/mol
LogP7.60
Rot. Bonds3

About 9-[2-(2,7,8,9-tetrahydro-1H-fluoren-9-ylsulfanyl)phenyl]-3,4,5,6,7,8-hexahydro-2H-azonine

9-[2-(2,7,8,9-tetrahydro-1H-fluoren-9-ylsulfanyl)phenyl]-3,4,5,6,7,8-hexahydro-2H-azonine (PubChem CID 142160712) has the molecular formula C27H31NS and a molecular weight of 401.62 g/mol. Its IUPAC name is 9-[2-(2,7,8,9-tetrahydro-1H-fluoren-9-ylsulfanyl)phenyl]-3,4,5,6,7,8-hexahydro-2H-azonine.

Molecular Properties

Compound Name9-[2-(2,7,8,9-tetrahydro-1H-fluoren-9-ylsulfanyl)phenyl]-3,4,5,6,7,8-hexahydro-2H-azonine
PubChem CID142160712
Molecular FormulaC27H31NS
Molecular Weight401.62 g/mol
Exact Mass401.22
IUPAC Name9-[2-(2,7,8,9-tetrahydro-1H-fluoren-9-ylsulfanyl)phenyl]-3,4,5,6,7,8-hexahydro-2H-azonine
SMILESC1=CC2=C(CC1)C(Sc1ccccc1/C1=N/CCCCCCC1)C1=C2C=CCC1
InChIInChI=1S/C27H31NS/c1-2-4-17-25(28-19-11-3-1)24-16-9-10-18-26(24)29-27-22-14-7-5-12-20(22)21-13-6-8-15-23(21)27/h5-6,9-10,12-13,16,18,27H,1-4,7-8,11,14-15,17,19H2/b28-25+
InChIKeyPQGFQHCZFHQMPH-AZPGRJICSA-N
XLogP7.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.62
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-[2-(2,7,8,9-tetrahydro-1H-fluoren-9-ylsulfanyl)phenyl]-3,4,5,6,7,8-hexahydro-2H-azonine with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(2,7,8,9-tetrahydro-1H-fluoren-9-ylsulfanyl)phenyl]-3,4,5,6,7,8-hexahydro-2H-azonine?
The IUPAC name of 9-[2-(2,7,8,9-tetrahydro-1H-fluoren-9-ylsulfanyl)phenyl]-3,4,5,6,7,8-hexahydro-2H-azonine (CID 142160712) is 9-[2-(2,7,8,9-tetrahydro-1H-fluoren-9-ylsulfanyl)phenyl]-3,4,5,6,7,8-hexahydro-2H-azonine.
What is the SMILES notation for 9-[2-(2,7,8,9-tetrahydro-1H-fluoren-9-ylsulfanyl)phenyl]-3,4,5,6,7,8-hexahydro-2H-azonine?
The canonical SMILES for 9-[2-(2,7,8,9-tetrahydro-1H-fluoren-9-ylsulfanyl)phenyl]-3,4,5,6,7,8-hexahydro-2H-azonine is C1=CC2=C(CC1)C(Sc1ccccc1/C1=N/CCCCCCC1)C1=C2C=CCC1.
What is the InChIKey of 9-[2-(2,7,8,9-tetrahydro-1H-fluoren-9-ylsulfanyl)phenyl]-3,4,5,6,7,8-hexahydro-2H-azonine?
The InChIKey is PQGFQHCZFHQMPH-AZPGRJICSA-N. The full InChI is InChI=1S/C27H31NS/c1-2-4-17-25(28-19-11-3-1)24-16-9-10-18-26(24)29-27-22-14-7-5-12-20(22)21-13-6-8-15-23(21)27/h5-6,9-10,12-13,16,18,27H,1-4,7-8,11,14-15,17,19H2/b28-25+.
What are the key properties of 9-[2-(2,7,8,9-tetrahydro-1H-fluoren-9-ylsulfanyl)phenyl]-3,4,5,6,7,8-hexahydro-2H-azonine?
9-[2-(2,7,8,9-tetrahydro-1H-fluoren-9-ylsulfanyl)phenyl]-3,4,5,6,7,8-hexahydro-2H-azonine has a molecular weight of 401.62 g/mol, XLogP of 7.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2,7,8,9-tetrahydro-1H-fluoren-9-ylsulfanyl)phenyl]-3,4,5,6,7,8-hexahydro-2H-azonine is sourced from PubChem (CID 142160712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).