(2Z)-2-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)acetonitrile;trifluoromethanesulfonate

C18H12F3N3O3S — CID 5472519

IUPAC(2Z)-2-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)acetonitrile;trifluoromethanesulfonate
SMILESC[n+]1c2ccccc2c2/c(=C\C#N)c3ccccc3n21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H12N3.CHF3O3S/c1-19-15-8-4-3-7-14(15)17-13(10-11-18)12-6-2-5-9-16(12)20(17)19;2-1(3,4)8(5,6)7/h2-10H,1H3;(H,5,6,7)/q+1;/p-1/b13-10-;
InChIKeyNAJPKONPVHLSQW-ALUHPYBCSA-M
MW407.37 g/mol
LogP2.14
Rot. Bonds

About (2Z)-2-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)acetonitrile;trifluoromethanesulfonate

(2Z)-2-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)acetonitrile;trifluoromethanesulfonate (PubChem CID 5472519) has the molecular formula C18H12F3N3O3S and a molecular weight of 407.37 g/mol. Its IUPAC name is (2Z)-2-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)acetonitrile;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2Z)-2-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)acetonitrile;trifluoromethanesulfonate
PubChem CID5472519
Molecular FormulaC18H12F3N3O3S
Molecular Weight407.37 g/mol
Exact Mass407.06
IUPAC Name(2Z)-2-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)acetonitrile;trifluoromethanesulfonate
SMILESC[n+]1c2ccccc2c2/c(=C\C#N)c3ccccc3n21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H12N3.CHF3O3S/c1-19-15-8-4-3-7-14(15)17-13(10-11-18)12-6-2-5-9-16(12)20(17)19;2-1(3,4)8(5,6)7/h2-10H,1H3;(H,5,6,7)/q+1;/p-1/b13-10-;
InChIKeyNAJPKONPVHLSQW-ALUHPYBCSA-M
XLogP2.14
TPSA89.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)acetonitrile;trifluoromethanesulfonate?
The IUPAC name of (2Z)-2-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)acetonitrile;trifluoromethanesulfonate (CID 5472519) is (2Z)-2-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)acetonitrile;trifluoromethanesulfonate.
What is the SMILES notation for (2Z)-2-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)acetonitrile;trifluoromethanesulfonate?
The canonical SMILES for (2Z)-2-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)acetonitrile;trifluoromethanesulfonate is C[n+]1c2ccccc2c2/c(=C\C#N)c3ccccc3n21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2Z)-2-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)acetonitrile;trifluoromethanesulfonate?
The InChIKey is NAJPKONPVHLSQW-ALUHPYBCSA-M. The full InChI is InChI=1S/C17H12N3.CHF3O3S/c1-19-15-8-4-3-7-14(15)17-13(10-11-18)12-6-2-5-9-16(12)20(17)19;2-1(3,4)8(5,6)7/h2-10H,1H3;(H,5,6,7)/q+1;/p-1/b13-10-;.
What are the key properties of (2Z)-2-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)acetonitrile;trifluoromethanesulfonate?
(2Z)-2-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)acetonitrile;trifluoromethanesulfonate has a molecular weight of 407.37 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)acetonitrile;trifluoromethanesulfonate is sourced from PubChem (CID 5472519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).