5-[(E)-2-[(4Z)-6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C49H46N4O3S — CID 59911664

About 5-[(E)-2-[(4Z)-6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

5-[(E)-2-[(4Z)-6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 59911664) has the molecular formula C49H46N4O3S and a molecular weight of 771.00 g/mol. Its IUPAC name is 5-[(E)-2-[(4Z)-6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

• Compound Name: 5-[(E)-2-[(4Z)-6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
• PubChem CID: 59911664
• Molecular Formula: C49H46N4O3S
• Molecular Weight: 771.00 g/mol
• Exact Mass: 770.33
• IUPAC Name: 5-[(E)-2-[(4Z)-6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
• SMILES: [C-]#[N+]/C(=C1/C=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1)c1nc2ccccc2s1
• InChI: InChI=1S/C49H46N4O3S/c1-48(2)18-22-53-23-19-49(3,4)41-44(53)38(48)29-35-26-33(47(54)56-45(35)41)15-17-37-28-34(42(50-5)46-51-39-12-6-7-13-40(39)57-46)27-36(55-37)16-14-30-24-31-10-8-20-52-21-9-11-32(25-30)43(31)52/h6-7,12-17,24-29H,8-11,18-23H2,1-4H3/b16-14+,17-15+,42-34-
• InChIKey: RMTPFNVKHWPBLA-YXELUHNASA-N
• XLogP: 11.13
• TPSA: 63.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.00
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[(4Z)-6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?

The IUPAC name of 5-[(E)-2-[(4Z)-6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 59911664) is 5-[(E)-2-[(4Z)-6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

What is the SMILES notation for 5-[(E)-2-[(4Z)-6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?

The canonical SMILES for 5-[(E)-2-[(4Z)-6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is [C-]#[N+]/C(=C1/C=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1)c1nc2ccccc2s1.

What is the InChIKey of 5-[(E)-2-[(4Z)-6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?

The InChIKey is RMTPFNVKHWPBLA-YXELUHNASA-N. The full InChI is InChI=1S/C49H46N4O3S/c1-48(2)18-22-53-23-19-49(3,4)41-44(53)38(48)29-35-26-33(47(54)56-45(35)41)15-17-37-28-34(42(50-5)46-51-39-12-6-7-13-40(39)57-46)27-36(55-37)16-14-30-24-31-10-8-20-52-21-9-11-32(25-30)43(31)52/h6-7,12-17,24-29H,8-11,18-23H2,1-4H3/b16-14+,17-15+,42-34-.

What are the key properties of 5-[(E)-2-[(4Z)-6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?

5-[(E)-2-[(4Z)-6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one has a molecular weight of 771.00 g/mol, XLogP of 11.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-2-[(4Z)-6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is sourced from PubChem (CID 59911664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).