3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]carbazole

C28H22F3N5O2 — CID 122431491

IUPAC3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]carbazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(C2=C(C(F)(F)F)C=C(c3nn[nH]n3)CC2)cc1
InChIInChI=1S/C28H22F3N5O2/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/h3-4,6-9,11-15H,5,10H2,1-2H3,(H,32,33,34,35)
InChIKeyNKNFPIKSSGUXSN-UHFFFAOYSA-N
MW517.51 g/mol
LogP6.51
Rot. Bonds5

About 3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]carbazole

3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]carbazole (PubChem CID 122431491) has the molecular formula C28H22F3N5O2 and a molecular weight of 517.51 g/mol. Its IUPAC name is 3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]carbazole.

Molecular Properties

Compound Name3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]carbazole
PubChem CID122431491
Molecular FormulaC28H22F3N5O2
Molecular Weight517.51 g/mol
Exact Mass517.17
IUPAC Name3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]carbazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(C2=C(C(F)(F)F)C=C(c3nn[nH]n3)CC2)cc1
InChIInChI=1S/C28H22F3N5O2/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/h3-4,6-9,11-15H,5,10H2,1-2H3,(H,32,33,34,35)
InChIKeyNKNFPIKSSGUXSN-UHFFFAOYSA-N
XLogP6.51
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 56.51
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)cyclohexa-1,3-dien-1-yl]phenyl]carbazole?
The IUPAC name of 3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]carbazole (CID 122431491) is 3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]carbazole.
What is the SMILES notation for 3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]carbazole?
The canonical SMILES for 3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]carbazole is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(C2=C(C(F)(F)F)C=C(c3nn[nH]n3)CC2)cc1.
What is the InChIKey of 3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]carbazole?
The InChIKey is NKNFPIKSSGUXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O2/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/h3-4,6-9,11-15H,5,10H2,1-2H3,(H,32,33,34,35).
What are the key properties of 3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]carbazole?
3,6-dimethoxy-9-[4-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]carbazole has a molecular weight of 517.51 g/mol, XLogP of 6.51, 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)cyclohexa-1,3-dien-1-yl]phenyl]carbazole is sourced from PubChem (CID 122431491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).