3,7-dimethyl-9-[4-(2-phenylethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene

C27H26N4S — CID 19780660

IUPAC3,7-dimethyl-9-[4-(2-phenylethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene
SMILESCc1nnc2n1-c1sc3c(c1C(c1ccc(CCc4ccccc4)cc1)=NC2C)CCC3
InChIInChI=1S/C27H26N4S/c1-17-26-30-29-18(2)31(26)27-24(22-9-6-10-23(22)32-27)25(28-17)21-15-13-20(14-16-21)12-11-19-7-4-3-5-8-19/h3-5,7-8,13-17H,6,9-12H2,1-2H3
InChIKeyOWFAWZATNGNBEB-UHFFFAOYSA-N
MW438.60 g/mol
LogP5.82
Rot. Bonds4

About 3,7-dimethyl-9-[4-(2-phenylethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene

3,7-dimethyl-9-[4-(2-phenylethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene (PubChem CID 19780660) has the molecular formula C27H26N4S and a molecular weight of 438.60 g/mol. Its IUPAC name is 3,7-dimethyl-9-[4-(2-phenylethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene.

Molecular Properties

Compound Name3,7-dimethyl-9-[4-(2-phenylethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene
PubChem CID19780660
Molecular FormulaC27H26N4S
Molecular Weight438.60 g/mol
Exact Mass438.19
IUPAC Name3,7-dimethyl-9-[4-(2-phenylethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene
SMILESCc1nnc2n1-c1sc3c(c1C(c1ccc(CCc4ccccc4)cc1)=NC2C)CCC3
InChIInChI=1S/C27H26N4S/c1-17-26-30-29-18(2)31(26)27-24(22-9-6-10-23(22)32-27)25(28-17)21-15-13-20(14-16-21)12-11-19-7-4-3-5-8-19/h3-5,7-8,13-17H,6,9-12H2,1-2H3
InChIKeyOWFAWZATNGNBEB-UHFFFAOYSA-N
XLogP5.82
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.60
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,7-dimethyl-9-[4-(2-phenylethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-9-[4-(2-phenylethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene?
The IUPAC name of 3,7-dimethyl-9-[4-(2-phenylethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene (CID 19780660) is 3,7-dimethyl-9-[4-(2-phenylethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene.
What is the SMILES notation for 3,7-dimethyl-9-[4-(2-phenylethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene?
The canonical SMILES for 3,7-dimethyl-9-[4-(2-phenylethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene is Cc1nnc2n1-c1sc3c(c1C(c1ccc(CCc4ccccc4)cc1)=NC2C)CCC3.
What is the InChIKey of 3,7-dimethyl-9-[4-(2-phenylethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene?
The InChIKey is OWFAWZATNGNBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4S/c1-17-26-30-29-18(2)31(26)27-24(22-9-6-10-23(22)32-27)25(28-17)21-15-13-20(14-16-21)12-11-19-7-4-3-5-8-19/h3-5,7-8,13-17H,6,9-12H2,1-2H3.
What are the key properties of 3,7-dimethyl-9-[4-(2-phenylethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene?
3,7-dimethyl-9-[4-(2-phenylethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene has a molecular weight of 438.60 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-9-[4-(2-phenylethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene is sourced from PubChem (CID 19780660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).