N-[(1E,3Z)-2-(1-bicyclo[5.1.0]octa-2,3,5-trienyl)-1-[6-[4-[3-ethenyl-6-methyl-1-[2-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]pyrrolo[3,2-c]pyridin-2-yl]buta-2,3-dienyl]-2-pyridinyl]penta-1,3-dienyl]methanimine

C77H56N10O2 — CID 144738771

About N-[(1E,3Z)-2-(1-bicyclo[5.1.0]octa-2,3,5-trienyl)-1-[6-[4-[3-ethenyl-6-methyl-1-[2-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]pyrrolo[3,2-c]pyridin-2-yl]buta-2,3-dienyl]-2-pyridinyl]penta-1,3-dienyl]methanimine

N-[(1E,3Z)-2-(1-bicyclo[5.1.0]octa-2,3,5-trienyl)-1-[6-[4-[3-ethenyl-6-methyl-1-[2-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]pyrrolo[3,2-c]pyridin-2-yl]buta-2,3-dienyl]-2-pyridinyl]penta-1,3-dienyl]methanimine (PubChem CID 144738771) has the molecular formula C77H56N10O2 and a molecular weight of 1153.36 g/mol. Its IUPAC name is N-[(1E,3Z)-2-(1-bicyclo[5.1.0]octa-2,3,5-trienyl)-1-[6-[4-[3-ethenyl-6-methyl-1-[2-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]pyrrolo[3,2-c]pyridin-2-yl]buta-2,3-dienyl]-2-pyridinyl]penta-1,3-dienyl]methanimine.

Molecular Properties

• Compound Name: N-[(1E,3Z)-2-(1-bicyclo[5.1.0]octa-2,3,5-trienyl)-1-[6-[4-[3-ethenyl-6-methyl-1-[2-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]pyrrolo[3,2-c]pyridin-2-yl]buta-2,3-dienyl]-2-pyridinyl]penta-1,3-dienyl]methanimine
• PubChem CID: 144738771
• Molecular Formula: C77H56N10O2
• Molecular Weight: 1153.36 g/mol
• Exact Mass: 1152.46
• IUPAC Name: N-[(1E,3Z)-2-(1-bicyclo[5.1.0]octa-2,3,5-trienyl)-1-[6-[4-[3-ethenyl-6-methyl-1-[2-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]pyrrolo[3,2-c]pyridin-2-yl]buta-2,3-dienyl]-2-pyridinyl]penta-1,3-dienyl]methanimine
• SMILES: C=Cc1c(C=C=CCc2cccc(/C(N=C)=C(/C=C\C)C34C=C=CC=CC3C4)n2)n(-c2coc(-c3ccc4cc(-c5nc(-n6c7ccc(-c8cccc(-c9ncccc9-c9ccccc9)n8)cc7c7cnc(C)cc76)co5)ccc4c3)n2)c2cc(C)ncc12
• InChI: InChI=1S/C77H56N10O2/c1-6-19-63(77-36-15-9-12-22-56(77)43-77)74(78-5)66-27-16-24-57(82-66)23-13-14-29-67-58(7-2)61-44-80-48(3)38-69(61)86(67)71-46-88-75(84-71)54-32-30-52-41-55(33-31-51(52)40-54)76-85-72(47-89-76)87-68-35-34-53(42-60(68)62-45-81-49(4)39-70(62)87)64-26-17-28-65(83-64)73-59(25-18-37-79-73)50-20-10-8-11-21-50/h6-13,16-22,24-42,44-47,56H,2,5,23,43H2,1,3-4H3/b19-6-,74-63+
• InChIKey: MFIYCIRJUZLGFP-RKAQMMSFSA-N
• XLogP: 18.11
• TPSA: 138.73 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.36
LogP ≤ 5	18.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-2-(1-bicyclo[5.1.0]octa-2,3,5-trienyl)-1-[6-[4-[3-ethenyl-6-methyl-1-[2-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]pyrrolo[3,2-c]pyridin-2-yl]buta-2,3-dienyl]-2-pyridinyl]penta-1,3-dienyl]methanimine?

The IUPAC name of N-[(1E,3Z)-2-(1-bicyclo[5.1.0]octa-2,3,5-trienyl)-1-[6-[4-[3-ethenyl-6-methyl-1-[2-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]pyrrolo[3,2-c]pyridin-2-yl]buta-2,3-dienyl]-2-pyridinyl]penta-1,3-dienyl]methanimine (CID 144738771) is N-[(1E,3Z)-2-(1-bicyclo[5.1.0]octa-2,3,5-trienyl)-1-[6-[4-[3-ethenyl-6-methyl-1-[2-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]pyrrolo[3,2-c]pyridin-2-yl]buta-2,3-dienyl]-2-pyridinyl]penta-1,3-dienyl]methanimine.

What is the SMILES notation for N-[(1E,3Z)-2-(1-bicyclo[5.1.0]octa-2,3,5-trienyl)-1-[6-[4-[3-ethenyl-6-methyl-1-[2-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]pyrrolo[3,2-c]pyridin-2-yl]buta-2,3-dienyl]-2-pyridinyl]penta-1,3-dienyl]methanimine?

The canonical SMILES for N-[(1E,3Z)-2-(1-bicyclo[5.1.0]octa-2,3,5-trienyl)-1-[6-[4-[3-ethenyl-6-methyl-1-[2-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]pyrrolo[3,2-c]pyridin-2-yl]buta-2,3-dienyl]-2-pyridinyl]penta-1,3-dienyl]methanimine is C=Cc1c(C=C=CCc2cccc(/C(N=C)=C(/C=C\C)C34C=C=CC=CC3C4)n2)n(-c2coc(-c3ccc4cc(-c5nc(-n6c7ccc(-c8cccc(-c9ncccc9-c9ccccc9)n8)cc7c7cnc(C)cc76)co5)ccc4c3)n2)c2cc(C)ncc12.

What is the InChIKey of N-[(1E,3Z)-2-(1-bicyclo[5.1.0]octa-2,3,5-trienyl)-1-[6-[4-[3-ethenyl-6-methyl-1-[2-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]pyrrolo[3,2-c]pyridin-2-yl]buta-2,3-dienyl]-2-pyridinyl]penta-1,3-dienyl]methanimine?

The InChIKey is MFIYCIRJUZLGFP-RKAQMMSFSA-N. The full InChI is InChI=1S/C77H56N10O2/c1-6-19-63(77-36-15-9-12-22-56(77)43-77)74(78-5)66-27-16-24-57(82-66)23-13-14-29-67-58(7-2)61-44-80-48(3)38-69(61)86(67)71-46-88-75(84-71)54-32-30-52-41-55(33-31-51(52)40-54)76-85-72(47-89-76)87-68-35-34-53(42-60(68)62-45-81-49(4)39-70(62)87)64-26-17-28-65(83-64)73-59(25-18-37-79-73)50-20-10-8-11-21-50/h6-13,16-22,24-42,44-47,56H,2,5,23,43H2,1,3-4H3/b19-6-,74-63+.

What are the key properties of N-[(1E,3Z)-2-(1-bicyclo[5.1.0]octa-2,3,5-trienyl)-1-[6-[4-[3-ethenyl-6-methyl-1-[2-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]pyrrolo[3,2-c]pyridin-2-yl]buta-2,3-dienyl]-2-pyridinyl]penta-1,3-dienyl]methanimine?

N-[(1E,3Z)-2-(1-bicyclo[5.1.0]octa-2,3,5-trienyl)-1-[6-[4-[3-ethenyl-6-methyl-1-[2-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]pyrrolo[3,2-c]pyridin-2-yl]buta-2,3-dienyl]-2-pyridinyl]penta-1,3-dienyl]methanimine has a molecular weight of 1153.36 g/mol, XLogP of 18.11, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1E,3Z)-2-(1-bicyclo[5.1.0]octa-2,3,5-trienyl)-1-[6-[4-[3-ethenyl-6-methyl-1-[2-[6-[4-[3-methyl-8-[6-(3-phenyl-2-pyridinyl)-2-pyridinyl]pyrido[4,3-b]indol-5-yl]-1,3-oxazol-2-yl]naphthalen-2-yl]-1,3-oxazol-4-yl]pyrrolo[3,2-c]pyridin-2-yl]buta-2,3-dienyl]-2-pyridinyl]penta-1,3-dienyl]methanimine is sourced from PubChem (CID 144738771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).