ethyl 1,4,6,8,9-pentakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene-3-carboxylate

C36H30N6O2 — CID 134917432

IUPACethyl 1,4,6,8,9-pentakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C2(N(c3ccccc3)N=C(c3ccccc3)N2c2ccccc2)N1c1ccccc1
InChIInChI=1S/C36H30N6O2/c1-2-44-35(43)34-38-42(32-26-16-7-17-27-32)36(40(34)30-22-12-5-13-23-30)39(29-20-10-4-11-21-29)33(28-18-8-3-9-19-28)37-41(36)31-24-14-6-15-25-31/h3-27H,2H2,1H3
InChIKeyKXLBCXKVYCNWKH-UHFFFAOYSA-N
MW578.68 g/mol
LogP6.89
Rot. Bonds7

About ethyl 1,4,6,8,9-pentakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene-3-carboxylate

ethyl 1,4,6,8,9-pentakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene-3-carboxylate (PubChem CID 134917432) has the molecular formula C36H30N6O2 and a molecular weight of 578.68 g/mol. Its IUPAC name is ethyl 1,4,6,8,9-pentakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,4,6,8,9-pentakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene-3-carboxylate
PubChem CID134917432
Molecular FormulaC36H30N6O2
Molecular Weight578.68 g/mol
Exact Mass578.24
IUPAC Nameethyl 1,4,6,8,9-pentakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C2(N(c3ccccc3)N=C(c3ccccc3)N2c2ccccc2)N1c1ccccc1
InChIInChI=1S/C36H30N6O2/c1-2-44-35(43)34-38-42(32-26-16-7-17-27-32)36(40(34)30-22-12-5-13-23-30)39(29-20-10-4-11-21-29)33(28-18-8-3-9-19-28)37-41(36)31-24-14-6-15-25-31/h3-27H,2H2,1H3
InChIKeyKXLBCXKVYCNWKH-UHFFFAOYSA-N
XLogP6.89
TPSA63.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.68
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,4,6,8,9-pentakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene-3-carboxylate?
The IUPAC name of ethyl 1,4,6,8,9-pentakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene-3-carboxylate (CID 134917432) is ethyl 1,4,6,8,9-pentakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene-3-carboxylate.
What is the SMILES notation for ethyl 1,4,6,8,9-pentakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene-3-carboxylate?
The canonical SMILES for ethyl 1,4,6,8,9-pentakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene-3-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C2(N(c3ccccc3)N=C(c3ccccc3)N2c2ccccc2)N1c1ccccc1.
What is the InChIKey of ethyl 1,4,6,8,9-pentakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene-3-carboxylate?
The InChIKey is KXLBCXKVYCNWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N6O2/c1-2-44-35(43)34-38-42(32-26-16-7-17-27-32)36(40(34)30-22-12-5-13-23-30)39(29-20-10-4-11-21-29)33(28-18-8-3-9-19-28)37-41(36)31-24-14-6-15-25-31/h3-27H,2H2,1H3.
What are the key properties of ethyl 1,4,6,8,9-pentakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene-3-carboxylate?
ethyl 1,4,6,8,9-pentakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene-3-carboxylate has a molecular weight of 578.68 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4,6,8,9-pentakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene-3-carboxylate is sourced from PubChem (CID 134917432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).