1-phenyl-1λ4-thia-14-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene

C30H21NS — CID 130347157

IUPAC1-phenyl-1λ4-thia-14-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene
SMILESc1ccc(S23c4ccccc4-c4ccccc4N2c2ccccc2-c2ccccc23)cc1
InChIInChI=1S/C30H21NS/c1-2-12-22(13-3-1)32-29-20-10-6-16-25(29)23-14-4-8-18-27(23)31(32)28-19-9-5-15-24(28)26-17-7-11-21-30(26)32/h1-21H
InChIKeyZNJQPGYDZPEVAC-UHFFFAOYSA-N
MW427.57 g/mol
LogP8.68
Rot. Bonds1

About 1-phenyl-1λ4-thia-14-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene

1-phenyl-1λ4-thia-14-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene (PubChem CID 130347157) has the molecular formula C30H21NS and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-phenyl-1λ4-thia-14-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene.

Molecular Properties

Compound Name1-phenyl-1λ4-thia-14-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene
PubChem CID130347157
Molecular FormulaC30H21NS
Molecular Weight427.57 g/mol
Exact Mass427.14
IUPAC Name1-phenyl-1λ4-thia-14-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene
SMILESc1ccc(S23c4ccccc4-c4ccccc4N2c2ccccc2-c2ccccc23)cc1
InChIInChI=1S/C30H21NS/c1-2-12-22(13-3-1)32-29-20-10-6-16-25(29)23-14-4-8-18-27(23)31(32)28-19-9-5-15-24(28)26-17-7-11-21-30(26)32/h1-21H
InChIKeyZNJQPGYDZPEVAC-UHFFFAOYSA-N
XLogP8.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-phenyl-1λ4-thia-14-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene with MolForge

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Related Compounds

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19,19-diphenyl-19λ4-thia-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene
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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-1λ4-thia-14-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene?
The IUPAC name of 1-phenyl-1λ4-thia-14-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene (CID 130347157) is 1-phenyl-1λ4-thia-14-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene.
What is the SMILES notation for 1-phenyl-1λ4-thia-14-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene?
The canonical SMILES for 1-phenyl-1λ4-thia-14-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene is c1ccc(S23c4ccccc4-c4ccccc4N2c2ccccc2-c2ccccc23)cc1.
What is the InChIKey of 1-phenyl-1λ4-thia-14-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene?
The InChIKey is ZNJQPGYDZPEVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21NS/c1-2-12-22(13-3-1)32-29-20-10-6-16-25(29)23-14-4-8-18-27(23)31(32)28-19-9-5-15-24(28)26-17-7-11-21-30(26)32/h1-21H.
What are the key properties of 1-phenyl-1λ4-thia-14-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene?
1-phenyl-1λ4-thia-14-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene has a molecular weight of 427.57 g/mol, XLogP of 8.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-1λ4-thia-14-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene is sourced from PubChem (CID 130347157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).