4,9-dimethyl-8-phenyl-14-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-5-thia-1,8,10,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),3,7(11),9,12,14-hexaene

C37H24F3N5S — CID 59359255

IUPAC4,9-dimethyl-8-phenyl-14-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-5-thia-1,8,10,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),3,7(11),9,12,14-hexaene
SMILESCc1cc2c(s1)c1c(nc(C)n1-c1ccccc1)c1cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5C(F)(F)F)cc3)nn12
InChIInChI=1S/C37H24F3N5S/c1-21-18-33-36(46-21)35-34(41-22(2)43(35)26-8-4-3-5-9-26)32-20-29(42-45(32)33)24-14-12-23(13-15-24)25-16-17-31-28(19-25)27-10-6-7-11-30(27)44(31)37(38,39)40/h3-20H,1-2H3
InChIKeyJIFGVGFHDYCVGO-UHFFFAOYSA-N
MW627.70 g/mol
LogP10.42
Rot. Bonds3

About 4,9-dimethyl-8-phenyl-14-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-5-thia-1,8,10,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),3,7(11),9,12,14-hexaene

4,9-dimethyl-8-phenyl-14-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-5-thia-1,8,10,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),3,7(11),9,12,14-hexaene (PubChem CID 59359255) has the molecular formula C37H24F3N5S and a molecular weight of 627.70 g/mol. Its IUPAC name is 4,9-dimethyl-8-phenyl-14-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-5-thia-1,8,10,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),3,7(11),9,12,14-hexaene.

Molecular Properties

Compound Name4,9-dimethyl-8-phenyl-14-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-5-thia-1,8,10,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),3,7(11),9,12,14-hexaene
PubChem CID59359255
Molecular FormulaC37H24F3N5S
Molecular Weight627.70 g/mol
Exact Mass627.17
IUPAC Name4,9-dimethyl-8-phenyl-14-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-5-thia-1,8,10,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),3,7(11),9,12,14-hexaene
SMILESCc1cc2c(s1)c1c(nc(C)n1-c1ccccc1)c1cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5C(F)(F)F)cc3)nn12
InChIInChI=1S/C37H24F3N5S/c1-21-18-33-36(46-21)35-34(41-22(2)43(35)26-8-4-3-5-9-26)32-20-29(42-45(32)33)24-14-12-23(13-15-24)25-16-17-31-28(19-25)27-10-6-7-11-30(27)44(31)37(38,39)40/h3-20H,1-2H3
InChIKeyJIFGVGFHDYCVGO-UHFFFAOYSA-N
XLogP10.42
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.70
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,9-dimethyl-8-phenyl-14-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-5-thia-1,8,10,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),3,7(11),9,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9-dimethyl-8-phenyl-14-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-5-thia-1,8,10,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),3,7(11),9,12,14-hexaene?
The IUPAC name of 4,9-dimethyl-8-phenyl-14-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-5-thia-1,8,10,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),3,7(11),9,12,14-hexaene (CID 59359255) is 4,9-dimethyl-8-phenyl-14-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-5-thia-1,8,10,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),3,7(11),9,12,14-hexaene.
What is the SMILES notation for 4,9-dimethyl-8-phenyl-14-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-5-thia-1,8,10,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),3,7(11),9,12,14-hexaene?
The canonical SMILES for 4,9-dimethyl-8-phenyl-14-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-5-thia-1,8,10,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),3,7(11),9,12,14-hexaene is Cc1cc2c(s1)c1c(nc(C)n1-c1ccccc1)c1cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5C(F)(F)F)cc3)nn12.
What is the InChIKey of 4,9-dimethyl-8-phenyl-14-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-5-thia-1,8,10,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),3,7(11),9,12,14-hexaene?
The InChIKey is JIFGVGFHDYCVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24F3N5S/c1-21-18-33-36(46-21)35-34(41-22(2)43(35)26-8-4-3-5-9-26)32-20-29(42-45(32)33)24-14-12-23(13-15-24)25-16-17-31-28(19-25)27-10-6-7-11-30(27)44(31)37(38,39)40/h3-20H,1-2H3.
What are the key properties of 4,9-dimethyl-8-phenyl-14-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-5-thia-1,8,10,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),3,7(11),9,12,14-hexaene?
4,9-dimethyl-8-phenyl-14-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-5-thia-1,8,10,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),3,7(11),9,12,14-hexaene has a molecular weight of 627.70 g/mol, XLogP of 10.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dimethyl-8-phenyl-14-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-5-thia-1,8,10,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),3,7(11),9,12,14-hexaene is sourced from PubChem (CID 59359255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).