4-methyl-9-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene

C33H20F3N3S — CID 59359440

IUPAC4-methyl-9-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene
SMILESCc1cc2c(s1)c1ccccc1c1cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5C(F)(F)F)cc3)nn12
InChIInChI=1S/C33H20F3N3S/c1-19-16-31-32(40-19)25-8-3-2-6-23(25)30-18-27(37-39(30)31)21-12-10-20(11-13-21)22-14-15-29-26(17-22)24-7-4-5-9-28(24)38(29)33(34,35)36/h2-18H,1H3
InChIKeyADNBJLSUDRBYLM-UHFFFAOYSA-N
MW547.61 g/mol
LogP9.93
Rot. Bonds2

About 4-methyl-9-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene

4-methyl-9-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene (PubChem CID 59359440) has the molecular formula C33H20F3N3S and a molecular weight of 547.61 g/mol. Its IUPAC name is 4-methyl-9-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene.

Molecular Properties

Compound Name4-methyl-9-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene
PubChem CID59359440
Molecular FormulaC33H20F3N3S
Molecular Weight547.61 g/mol
Exact Mass547.13
IUPAC Name4-methyl-9-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene
SMILESCc1cc2c(s1)c1ccccc1c1cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5C(F)(F)F)cc3)nn12
InChIInChI=1S/C33H20F3N3S/c1-19-16-31-32(40-19)25-8-3-2-6-23(25)30-18-27(37-39(30)31)21-12-10-20(11-13-21)22-14-15-29-26(17-22)24-7-4-5-9-28(24)38(29)33(34,35)36/h2-18H,1H3
InChIKeyADNBJLSUDRBYLM-UHFFFAOYSA-N
XLogP9.93
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-methyl-9-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-9-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene?
The IUPAC name of 4-methyl-9-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene (CID 59359440) is 4-methyl-9-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene.
What is the SMILES notation for 4-methyl-9-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene?
The canonical SMILES for 4-methyl-9-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene is Cc1cc2c(s1)c1ccccc1c1cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5C(F)(F)F)cc3)nn12.
What is the InChIKey of 4-methyl-9-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene?
The InChIKey is ADNBJLSUDRBYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20F3N3S/c1-19-16-31-32(40-19)25-8-3-2-6-23(25)30-18-27(37-39(30)31)21-12-10-20(11-13-21)22-14-15-29-26(17-22)24-7-4-5-9-28(24)38(29)33(34,35)36/h2-18H,1H3.
What are the key properties of 4-methyl-9-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene?
4-methyl-9-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene has a molecular weight of 547.61 g/mol, XLogP of 9.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-9-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene is sourced from PubChem (CID 59359440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).