21-methyl-21-phenyl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

C26H19NS — CID 142735736

IUPAC21-methyl-21-phenyl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCC1(c2ccccc2)c2ccccc2Sc2cc3[nH]c4ccccc4c3cc21
InChIInChI=1S/C26H19NS/c1-26(17-9-3-2-4-10-17)20-12-6-8-14-24(20)28-25-16-23-19(15-21(25)26)18-11-5-7-13-22(18)27-23/h2-16,27H,1H3
InChIKeyDFBMJLICFYRDIL-UHFFFAOYSA-N
MW377.51 g/mol
LogP7.14
Rot. Bonds1

About 21-methyl-21-phenyl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

21-methyl-21-phenyl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 142735736) has the molecular formula C26H19NS and a molecular weight of 377.51 g/mol. Its IUPAC name is 21-methyl-21-phenyl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

Compound Name21-methyl-21-phenyl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
PubChem CID142735736
Molecular FormulaC26H19NS
Molecular Weight377.51 g/mol
Exact Mass377.12
IUPAC Name21-methyl-21-phenyl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCC1(c2ccccc2)c2ccccc2Sc2cc3[nH]c4ccccc4c3cc21
InChIInChI=1S/C26H19NS/c1-26(17-9-3-2-4-10-17)20-12-6-8-14-24(20)28-25-16-23-19(15-21(25)26)18-11-5-7-13-22(18)27-23/h2-16,27H,1H3
InChIKeyDFBMJLICFYRDIL-UHFFFAOYSA-N
XLogP7.14
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.51
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 21-methyl-21-phenyl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 21-methyl-21-phenyl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The IUPAC name of 21-methyl-21-phenyl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 142735736) is 21-methyl-21-phenyl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.
What is the SMILES notation for 21-methyl-21-phenyl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The canonical SMILES for 21-methyl-21-phenyl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is CC1(c2ccccc2)c2ccccc2Sc2cc3[nH]c4ccccc4c3cc21.
What is the InChIKey of 21-methyl-21-phenyl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The InChIKey is DFBMJLICFYRDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NS/c1-26(17-9-3-2-4-10-17)20-12-6-8-14-24(20)28-25-16-23-19(15-21(25)26)18-11-5-7-13-22(18)27-23/h2-16,27H,1H3.
What are the key properties of 21-methyl-21-phenyl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
21-methyl-21-phenyl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 377.51 g/mol, XLogP of 7.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21-methyl-21-phenyl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 142735736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).