3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]phenyl]carbazole

C28H20F3N5O2 — CID 140910364

IUPAC3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]phenyl]carbazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(-c2ccc(-c3nn[nH]n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C28H20F3N5O2/c1-37-19-8-11-25-22(14-19)23-15-20(38-2)9-12-26(23)36(25)18-6-3-16(4-7-18)21-10-5-17(27-32-34-35-33-27)13-24(21)28(29,30)31/h3-15H,1-2H3,(H,32,33,34,35)
InChIKeyBTSMHWMSPOWTKM-UHFFFAOYSA-N
MW515.50 g/mol
LogP6.67
Rot. Bonds5

About 3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]phenyl]carbazole

3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]phenyl]carbazole (PubChem CID 140910364) has the molecular formula C28H20F3N5O2 and a molecular weight of 515.50 g/mol. Its IUPAC name is 3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]phenyl]carbazole.

Molecular Properties

Compound Name3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]phenyl]carbazole
PubChem CID140910364
Molecular FormulaC28H20F3N5O2
Molecular Weight515.50 g/mol
Exact Mass515.16
IUPAC Name3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]phenyl]carbazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(-c2ccc(-c3nn[nH]n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C28H20F3N5O2/c1-37-19-8-11-25-22(14-19)23-15-20(38-2)9-12-26(23)36(25)18-6-3-16(4-7-18)21-10-5-17(27-32-34-35-33-27)13-24(21)28(29,30)31/h3-15H,1-2H3,(H,32,33,34,35)
InChIKeyBTSMHWMSPOWTKM-UHFFFAOYSA-N
XLogP6.67
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.50
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]phenyl]carbazole?
The IUPAC name of 3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]phenyl]carbazole (CID 140910364) is 3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]phenyl]carbazole.
What is the SMILES notation for 3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]phenyl]carbazole?
The canonical SMILES for 3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]phenyl]carbazole is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(-c2ccc(-c3nn[nH]n3)cc2C(F)(F)F)cc1.
What is the InChIKey of 3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]phenyl]carbazole?
The InChIKey is BTSMHWMSPOWTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N5O2/c1-37-19-8-11-25-22(14-19)23-15-20(38-2)9-12-26(23)36(25)18-6-3-16(4-7-18)21-10-5-17(27-32-34-35-33-27)13-24(21)28(29,30)31/h3-15H,1-2H3,(H,32,33,34,35).
What are the key properties of 3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]phenyl]carbazole?
3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]phenyl]carbazole has a molecular weight of 515.50 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]phenyl]carbazole is sourced from PubChem (CID 140910364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).