6-[4-[(E)-2-[4-(6,7-diisocyanonaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2,3-dicarbonitrile;6-[4-[(E)-2-[4-(6-formyloxynaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2-carboxylic acid;2-[6-[4-[(E)-2-[4-[6-(2-hydroxyethyl)naphthalen-2-yl]oxyphenyl]ethenyl]phenoxy]naphthalen-2-yl]ethanol

C112H76N4O12 — CID 161363769

IUPAC6-[4-[(E)-2-[4-(6,7-diisocyanonaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2,3-dicarbonitrile;6-[4-[(E)-2-[4-(6-formyloxynaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2-carboxylic acid;2-[6-[4-[(E)-2-[4-[6-(2-hydroxyethyl)naphthalen-2-yl]oxyphenyl]ethenyl]phenoxy]naphthalen-2-yl]ethanol
SMILESO=COc1ccc2cc(Oc3ccc(/C=C/c4ccc(Oc5ccc6cc(C(=O)O)ccc6c5)cc4)cc3)ccc2c1.OCCc1ccc2cc(Oc3ccc(/C=C/c4ccc(Oc5ccc6cc(CCO)ccc6c5)cc4)cc3)ccc2c1.[C-]#[N+]c1cc2ccc(Oc3ccc(/C=C/c4ccc(Oc5ccc6cc(C#N)c(C#N)cc6c5)cc4)cc3)cc2cc1[N+]#[C-]
InChIInChI=1S/C38H20N4O2.C38H32O4.C36H24O6/c1-41-37-21-28-10-16-36(20-30(28)22-38(37)42-2)44-34-13-7-26(8-14-34)4-3-25-5-11-33(12-6-25)43-35-15-9-27-17-31(23-39)32(24-40)18-29(27)19-35;39-21-19-29-3-9-33-25-37(17-11-31(33)23-29)41-35-13-5-27(6-14-35)1-2-28-7-15-36(16-8-28)42-38-18-12-32-24-30(20-22-40)4-10-34(32)26-38;37-23-40-33-16-9-29-22-35(18-11-28(29)20-33)42-32-14-5-25(6-15-32)2-1-24-3-12-31(13-4-24)41-34-17-10-26-19-30(36(38)39)8-7-27(26)21-34/h3-22H;1-18,23-26,39-40H,19-22H2;1-23H,(H,38,39)/b4-3+;2*2-1+
InChIKeyVPNRBAFGRNOAAN-LIJFPPEUSA-N
MW1669.86 g/mol
LogP28.39
Rot. Bonds25

About 6-[4-[(E)-2-[4-(6,7-diisocyanonaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2,3-dicarbonitrile;6-[4-[(E)-2-[4-(6-formyloxynaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2-carboxylic acid;2-[6-[4-[(E)-2-[4-[6-(2-hydroxyethyl)naphthalen-2-yl]oxyphenyl]ethenyl]phenoxy]naphthalen-2-yl]ethanol

6-[4-[(E)-2-[4-(6,7-diisocyanonaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2,3-dicarbonitrile;6-[4-[(E)-2-[4-(6-formyloxynaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2-carboxylic acid;2-[6-[4-[(E)-2-[4-[6-(2-hydroxyethyl)naphthalen-2-yl]oxyphenyl]ethenyl]phenoxy]naphthalen-2-yl]ethanol (PubChem CID 161363769) has the molecular formula C112H76N4O12 and a molecular weight of 1669.86 g/mol. Its IUPAC name is 6-[4-[(E)-2-[4-(6,7-diisocyanonaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2,3-dicarbonitrile;6-[4-[(E)-2-[4-(6-formyloxynaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2-carboxylic acid;2-[6-[4-[(E)-2-[4-[6-(2-hydroxyethyl)naphthalen-2-yl]oxyphenyl]ethenyl]phenoxy]naphthalen-2-yl]ethanol.

Molecular Properties

Compound Name6-[4-[(E)-2-[4-(6,7-diisocyanonaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2,3-dicarbonitrile;6-[4-[(E)-2-[4-(6-formyloxynaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2-carboxylic acid;2-[6-[4-[(E)-2-[4-[6-(2-hydroxyethyl)naphthalen-2-yl]oxyphenyl]ethenyl]phenoxy]naphthalen-2-yl]ethanol
PubChem CID161363769
Molecular FormulaC112H76N4O12
Molecular Weight1669.86 g/mol
Exact Mass1668.55
IUPAC Name6-[4-[(E)-2-[4-(6,7-diisocyanonaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2,3-dicarbonitrile;6-[4-[(E)-2-[4-(6-formyloxynaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2-carboxylic acid;2-[6-[4-[(E)-2-[4-[6-(2-hydroxyethyl)naphthalen-2-yl]oxyphenyl]ethenyl]phenoxy]naphthalen-2-yl]ethanol
SMILESO=COc1ccc2cc(Oc3ccc(/C=C/c4ccc(Oc5ccc6cc(C(=O)O)ccc6c5)cc4)cc3)ccc2c1.OCCc1ccc2cc(Oc3ccc(/C=C/c4ccc(Oc5ccc6cc(CCO)ccc6c5)cc4)cc3)ccc2c1.[C-]#[N+]c1cc2ccc(Oc3ccc(/C=C/c4ccc(Oc5ccc6cc(C#N)c(C#N)cc6c5)cc4)cc3)cc2cc1[N+]#[C-]
InChIInChI=1S/C38H20N4O2.C38H32O4.C36H24O6/c1-41-37-21-28-10-16-36(20-30(28)22-38(37)42-2)44-34-13-7-26(8-14-34)4-3-25-5-11-33(12-6-25)43-35-15-9-27-17-31(23-39)32(24-40)18-29(27)19-35;39-21-19-29-3-9-33-25-37(17-11-31(33)23-29)41-35-13-5-27(6-14-35)1-2-28-7-15-36(16-8-28)42-38-18-12-32-24-30(20-22-40)4-10-34(32)26-38;37-23-40-33-16-9-29-22-35(18-11-28(29)20-33)42-32-14-5-25(6-15-32)2-1-24-3-12-31(13-4-24)41-34-17-10-26-19-30(36(38)39)8-7-27(26)21-34/h3-22H;1-18,23-26,39-40H,19-22H2;1-23H,(H,38,39)/b4-3+;2*2-1+
InChIKeyVPNRBAFGRNOAAN-LIJFPPEUSA-N
XLogP28.39
TPSA215.74 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001669.86
LogP ≤ 528.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 6-[4-[(E)-2-[4-(6,7-diisocyanonaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2,3-dicarbonitrile;6-[4-[(E)-2-[4-(6-formyloxynaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2-carboxylic acid;2-[6-[4-[(E)-2-[4-[6-(2-hydroxyethyl)naphthalen-2-yl]oxyphenyl]ethenyl]phenoxy]naphthalen-2-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(E)-2-[4-(6,7-diisocyanonaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2,3-dicarbonitrile;6-[4-[(E)-2-[4-(6-formyloxynaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2-carboxylic acid;2-[6-[4-[(E)-2-[4-[6-(2-hydroxyethyl)naphthalen-2-yl]oxyphenyl]ethenyl]phenoxy]naphthalen-2-yl]ethanol?
The IUPAC name of 6-[4-[(E)-2-[4-(6,7-diisocyanonaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2,3-dicarbonitrile;6-[4-[(E)-2-[4-(6-formyloxynaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2-carboxylic acid;2-[6-[4-[(E)-2-[4-[6-(2-hydroxyethyl)naphthalen-2-yl]oxyphenyl]ethenyl]phenoxy]naphthalen-2-yl]ethanol (CID 161363769) is 6-[4-[(E)-2-[4-(6,7-diisocyanonaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2,3-dicarbonitrile;6-[4-[(E)-2-[4-(6-formyloxynaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2-carboxylic acid;2-[6-[4-[(E)-2-[4-[6-(2-hydroxyethyl)naphthalen-2-yl]oxyphenyl]ethenyl]phenoxy]naphthalen-2-yl]ethanol.
What is the SMILES notation for 6-[4-[(E)-2-[4-(6,7-diisocyanonaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2,3-dicarbonitrile;6-[4-[(E)-2-[4-(6-formyloxynaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2-carboxylic acid;2-[6-[4-[(E)-2-[4-[6-(2-hydroxyethyl)naphthalen-2-yl]oxyphenyl]ethenyl]phenoxy]naphthalen-2-yl]ethanol?
The canonical SMILES for 6-[4-[(E)-2-[4-(6,7-diisocyanonaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2,3-dicarbonitrile;6-[4-[(E)-2-[4-(6-formyloxynaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2-carboxylic acid;2-[6-[4-[(E)-2-[4-[6-(2-hydroxyethyl)naphthalen-2-yl]oxyphenyl]ethenyl]phenoxy]naphthalen-2-yl]ethanol is O=COc1ccc2cc(Oc3ccc(/C=C/c4ccc(Oc5ccc6cc(C(=O)O)ccc6c5)cc4)cc3)ccc2c1.OCCc1ccc2cc(Oc3ccc(/C=C/c4ccc(Oc5ccc6cc(CCO)ccc6c5)cc4)cc3)ccc2c1.[C-]#[N+]c1cc2ccc(Oc3ccc(/C=C/c4ccc(Oc5ccc6cc(C#N)c(C#N)cc6c5)cc4)cc3)cc2cc1[N+]#[C-].
What is the InChIKey of 6-[4-[(E)-2-[4-(6,7-diisocyanonaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2,3-dicarbonitrile;6-[4-[(E)-2-[4-(6-formyloxynaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2-carboxylic acid;2-[6-[4-[(E)-2-[4-[6-(2-hydroxyethyl)naphthalen-2-yl]oxyphenyl]ethenyl]phenoxy]naphthalen-2-yl]ethanol?
The InChIKey is VPNRBAFGRNOAAN-LIJFPPEUSA-N. The full InChI is InChI=1S/C38H20N4O2.C38H32O4.C36H24O6/c1-41-37-21-28-10-16-36(20-30(28)22-38(37)42-2)44-34-13-7-26(8-14-34)4-3-25-5-11-33(12-6-25)43-35-15-9-27-17-31(23-39)32(24-40)18-29(27)19-35;39-21-19-29-3-9-33-25-37(17-11-31(33)23-29)41-35-13-5-27(6-14-35)1-2-28-7-15-36(16-8-28)42-38-18-12-32-24-30(20-22-40)4-10-34(32)26-38;37-23-40-33-16-9-29-22-35(18-11-28(29)20-33)42-32-14-5-25(6-15-32)2-1-24-3-12-31(13-4-24)41-34-17-10-26-19-30(36(38)39)8-7-27(26)21-34/h3-22H;1-18,23-26,39-40H,19-22H2;1-23H,(H,38,39)/b4-3+;2*2-1+.
What are the key properties of 6-[4-[(E)-2-[4-(6,7-diisocyanonaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2,3-dicarbonitrile;6-[4-[(E)-2-[4-(6-formyloxynaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2-carboxylic acid;2-[6-[4-[(E)-2-[4-[6-(2-hydroxyethyl)naphthalen-2-yl]oxyphenyl]ethenyl]phenoxy]naphthalen-2-yl]ethanol?
6-[4-[(E)-2-[4-(6,7-diisocyanonaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2,3-dicarbonitrile;6-[4-[(E)-2-[4-(6-formyloxynaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2-carboxylic acid;2-[6-[4-[(E)-2-[4-[6-(2-hydroxyethyl)naphthalen-2-yl]oxyphenyl]ethenyl]phenoxy]naphthalen-2-yl]ethanol has a molecular weight of 1669.86 g/mol, XLogP of 28.39, 25 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-2-[4-(6,7-diisocyanonaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2,3-dicarbonitrile;6-[4-[(E)-2-[4-(6-formyloxynaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2-carboxylic acid;2-[6-[4-[(E)-2-[4-[6-(2-hydroxyethyl)naphthalen-2-yl]oxyphenyl]ethenyl]phenoxy]naphthalen-2-yl]ethanol is sourced from PubChem (CID 161363769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).