4,4,7,7,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene

C26H27NS — CID 170679055

IUPAC4,4,7,7,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
SMILESCc1c2c(cc3sc4c(-c5ccccc5)nccc4c13)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H27NS/c1-16-21-18-11-14-27-23(17-9-7-6-8-10-17)24(18)28-20(21)15-19-22(16)26(4,5)13-12-25(19,2)3/h6-11,14-15H,12-13H2,1-5H3
InChIKeyZZGLZVKSPHYSJN-UHFFFAOYSA-N
MW385.58 g/mol
LogP7.77
Rot. Bonds1

About 4,4,7,7,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene

4,4,7,7,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene (PubChem CID 170679055) has the molecular formula C26H27NS and a molecular weight of 385.58 g/mol. Its IUPAC name is 4,4,7,7,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene.

Molecular Properties

Compound Name4,4,7,7,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
PubChem CID170679055
Molecular FormulaC26H27NS
Molecular Weight385.58 g/mol
Exact Mass385.19
IUPAC Name4,4,7,7,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
SMILESCc1c2c(cc3sc4c(-c5ccccc5)nccc4c13)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H27NS/c1-16-21-18-11-14-27-23(17-9-7-6-8-10-17)24(18)28-20(21)15-19-22(16)26(4,5)13-12-25(19,2)3/h6-11,14-15H,12-13H2,1-5H3
InChIKeyZZGLZVKSPHYSJN-UHFFFAOYSA-N
XLogP7.77
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.58
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,4,7,7,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,7,7,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene?
The IUPAC name of 4,4,7,7,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene (CID 170679055) is 4,4,7,7,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene.
What is the SMILES notation for 4,4,7,7,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene?
The canonical SMILES for 4,4,7,7,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene is Cc1c2c(cc3sc4c(-c5ccccc5)nccc4c13)C(C)(C)CCC2(C)C.
What is the InChIKey of 4,4,7,7,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene?
The InChIKey is ZZGLZVKSPHYSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NS/c1-16-21-18-11-14-27-23(17-9-7-6-8-10-17)24(18)28-20(21)15-19-22(16)26(4,5)13-12-25(19,2)3/h6-11,14-15H,12-13H2,1-5H3.
What are the key properties of 4,4,7,7,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene?
4,4,7,7,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene has a molecular weight of 385.58 g/mol, XLogP of 7.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,7,7,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene is sourced from PubChem (CID 170679055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).