(Z,2Z)-2-[[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,6(10),7-tetraenyl]-(methylideneamino)methylidene]-N-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-ylmethyl)naphthalen-1-imine

C45H31N3O — CID 145261608

About (Z,2Z)-2-[[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,6(10),7-tetraenyl]-(methylideneamino)methylidene]-N-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-ylmethyl)naphthalen-1-imine

(Z,2Z)-2-[[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,6(10),7-tetraenyl]-(methylideneamino)methylidene]-N-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-ylmethyl)naphthalen-1-imine (PubChem CID 145261608) has the molecular formula C45H31N3O and a molecular weight of 629.76 g/mol. Its IUPAC name is (Z,2Z)-2-[[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,6(10),7-tetraenyl]-(methylideneamino)methylidene]-N-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-ylmethyl)naphthalen-1-imine.

Molecular Properties

• Compound Name: (Z,2Z)-2-[[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,6(10),7-tetraenyl]-(methylideneamino)methylidene]-N-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-ylmethyl)naphthalen-1-imine
• PubChem CID: 145261608
• Molecular Formula: C45H31N3O
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.25
• IUPAC Name: (Z,2Z)-2-[[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,6(10),7-tetraenyl]-(methylideneamino)methylidene]-N-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-ylmethyl)naphthalen-1-imine
• SMILES: C=N/C(C1=CC2/C=C\C=C/C1=CC2)=C1/C=Cc2ccccc2/C1=N/Cn1c2ccccc2c2cc3ccc4c5ccccc5oc4c3cc21
• InChI: InChI=1S/C45H31N3O/c1-46-43(37-24-28-10-2-3-12-30(37)19-18-28)36-23-20-29-11-4-5-13-32(29)44(36)47-27-48-40-16-8-6-14-33(40)39-25-31-21-22-35-34-15-7-9-17-42(34)49-45(35)38(31)26-41(39)48/h2-17,19-26,28H,1,18,27H2/b10-2-,12-3-,43-36-,47-44-
• InChIKey: FNUXEPPIAZUTOG-LKVTVZMOSA-N
• XLogP: 11.27
• TPSA: 42.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z,2Z)-2-[[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,6(10),7-tetraenyl]-(methylideneamino)methylidene]-N-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-ylmethyl)naphthalen-1-imine?

The IUPAC name of (Z,2Z)-2-[[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,6(10),7-tetraenyl]-(methylideneamino)methylidene]-N-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-ylmethyl)naphthalen-1-imine (CID 145261608) is (Z,2Z)-2-[[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,6(10),7-tetraenyl]-(methylideneamino)methylidene]-N-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-ylmethyl)naphthalen-1-imine.

What is the SMILES notation for (Z,2Z)-2-[[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,6(10),7-tetraenyl]-(methylideneamino)methylidene]-N-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-ylmethyl)naphthalen-1-imine?

The canonical SMILES for (Z,2Z)-2-[[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,6(10),7-tetraenyl]-(methylideneamino)methylidene]-N-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-ylmethyl)naphthalen-1-imine is C=N/C(C1=CC2/C=C\C=C/C1=CC2)=C1/C=Cc2ccccc2/C1=N/Cn1c2ccccc2c2cc3ccc4c5ccccc5oc4c3cc21.

What is the InChIKey of (Z,2Z)-2-[[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,6(10),7-tetraenyl]-(methylideneamino)methylidene]-N-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-ylmethyl)naphthalen-1-imine?

The InChIKey is FNUXEPPIAZUTOG-LKVTVZMOSA-N. The full InChI is InChI=1S/C45H31N3O/c1-46-43(37-24-28-10-2-3-12-30(37)19-18-28)36-23-20-29-11-4-5-13-32(29)44(36)47-27-48-40-16-8-6-14-33(40)39-25-31-21-22-35-34-15-7-9-17-42(34)49-45(35)38(31)26-41(39)48/h2-17,19-26,28H,1,18,27H2/b10-2-,12-3-,43-36-,47-44-.

What are the key properties of (Z,2Z)-2-[[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,6(10),7-tetraenyl]-(methylideneamino)methylidene]-N-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-ylmethyl)naphthalen-1-imine?

(Z,2Z)-2-[[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,6(10),7-tetraenyl]-(methylideneamino)methylidene]-N-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-ylmethyl)naphthalen-1-imine has a molecular weight of 629.76 g/mol, XLogP of 11.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,2Z)-2-[[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,6(10),7-tetraenyl]-(methylideneamino)methylidene]-N-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-ylmethyl)naphthalen-1-imine is sourced from PubChem (CID 145261608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).