methyl 1,3,4-triphenyl-6-phenylimino-8-propyl-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate

C34H30N4O2S — CID 25266474

IUPACmethyl 1,3,4-triphenyl-6-phenylimino-8-propyl-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate
SMILESCCCC1=C(C(=O)OC)C2(/C(=N/c3ccccc3)S1)N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1
InChIInChI=1S/C34H30N4O2S/c1-3-16-29-30(32(39)40-2)34(33(41-29)35-26-19-10-5-11-20-26)37(27-21-12-6-13-22-27)31(25-17-8-4-9-18-25)36-38(34)28-23-14-7-15-24-28/h4-15,17-24H,3,16H2,1-2H3/b35-33-
InChIKeyALPTVEIEZLQMLR-OAPYJULQSA-N
MW558.71 g/mol
LogP7.78
Rot. Bonds7

About methyl 1,3,4-triphenyl-6-phenylimino-8-propyl-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate

methyl 1,3,4-triphenyl-6-phenylimino-8-propyl-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate (PubChem CID 25266474) has the molecular formula C34H30N4O2S and a molecular weight of 558.71 g/mol. Its IUPAC name is methyl 1,3,4-triphenyl-6-phenylimino-8-propyl-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate.

Molecular Properties

Compound Namemethyl 1,3,4-triphenyl-6-phenylimino-8-propyl-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate
PubChem CID25266474
Molecular FormulaC34H30N4O2S
Molecular Weight558.71 g/mol
Exact Mass558.21
IUPAC Namemethyl 1,3,4-triphenyl-6-phenylimino-8-propyl-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate
SMILESCCCC1=C(C(=O)OC)C2(/C(=N/c3ccccc3)S1)N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1
InChIInChI=1S/C34H30N4O2S/c1-3-16-29-30(32(39)40-2)34(33(41-29)35-26-19-10-5-11-20-26)37(27-21-12-6-13-22-27)31(25-17-8-4-9-18-25)36-38(34)28-23-14-7-15-24-28/h4-15,17-24H,3,16H2,1-2H3/b35-33-
InChIKeyALPTVEIEZLQMLR-OAPYJULQSA-N
XLogP7.78
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.71
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1,3,4-triphenyl-6-phenylimino-8-propyl-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate?
The IUPAC name of methyl 1,3,4-triphenyl-6-phenylimino-8-propyl-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate (CID 25266474) is methyl 1,3,4-triphenyl-6-phenylimino-8-propyl-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate.
What is the SMILES notation for methyl 1,3,4-triphenyl-6-phenylimino-8-propyl-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate?
The canonical SMILES for methyl 1,3,4-triphenyl-6-phenylimino-8-propyl-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate is CCCC1=C(C(=O)OC)C2(/C(=N/c3ccccc3)S1)N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1.
What is the InChIKey of methyl 1,3,4-triphenyl-6-phenylimino-8-propyl-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate?
The InChIKey is ALPTVEIEZLQMLR-OAPYJULQSA-N. The full InChI is InChI=1S/C34H30N4O2S/c1-3-16-29-30(32(39)40-2)34(33(41-29)35-26-19-10-5-11-20-26)37(27-21-12-6-13-22-27)31(25-17-8-4-9-18-25)36-38(34)28-23-14-7-15-24-28/h4-15,17-24H,3,16H2,1-2H3/b35-33-.
What are the key properties of methyl 1,3,4-triphenyl-6-phenylimino-8-propyl-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate?
methyl 1,3,4-triphenyl-6-phenylimino-8-propyl-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate has a molecular weight of 558.71 g/mol, XLogP of 7.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3,4-triphenyl-6-phenylimino-8-propyl-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate is sourced from PubChem (CID 25266474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).