tetrabenzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,3,17,17-tetracarboxylate

C67H44O12S3 — CID 167059822

About tetrabenzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,3,17,17-tetracarboxylate

tetrabenzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,3,17,17-tetracarboxylate (PubChem CID 167059822) has the molecular formula C67H44O12S3 and a molecular weight of 1137.28 g/mol. Its IUPAC name is tetrabenzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,3,17,17-tetracarboxylate.

Molecular Properties

• Compound Name: tetrabenzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,3,17,17-tetracarboxylate
• PubChem CID: 167059822
• Molecular Formula: C67H44O12S3
• Molecular Weight: 1137.28 g/mol
• Exact Mass: 1136.20
• IUPAC Name: tetrabenzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,3,17,17-tetracarboxylate
• SMILES: O=C1/C(=C\c2cc3c(s2)-c2sc4c(c2C3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)c2cc(C=C3C(=O)c5ccccc5C3=O)sc2-4)COCc2ccccc21
• InChI: InChI=1S/C67H44O12S3/c68-55-44(38-75-37-43-25-13-14-26-47(43)55)29-45-31-51-58(80-45)60-53(66(51,62(71)76-33-39-17-5-1-6-18-39)63(72)77-34-40-19-7-2-8-20-40)54-61(82-60)59-52(32-46(81-59)30-50-56(69)48-27-15-16-28-49(48)57(50)70)67(54,64(73)78-35-41-21-9-3-10-22-41)65(74)79-36-42-23-11-4-12-24-42/h1-32H,33-38H2/b44-29-
• InChIKey: RHDOFWIKYPYEGA-YMIDXDEVSA-N
• XLogP: 12.64
• TPSA: 165.64 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.28
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,3,17,17-tetracarboxylate?

The IUPAC name of tetrabenzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,3,17,17-tetracarboxylate (CID 167059822) is tetrabenzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,3,17,17-tetracarboxylate.

What is the SMILES notation for tetrabenzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,3,17,17-tetracarboxylate?

The canonical SMILES for tetrabenzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,3,17,17-tetracarboxylate is O=C1/C(=C\c2cc3c(s2)-c2sc4c(c2C3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)c2cc(C=C3C(=O)c5ccccc5C3=O)sc2-4)COCc2ccccc21.

What is the InChIKey of tetrabenzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,3,17,17-tetracarboxylate?

The InChIKey is RHDOFWIKYPYEGA-YMIDXDEVSA-N. The full InChI is InChI=1S/C67H44O12S3/c68-55-44(38-75-37-43-25-13-14-26-47(43)55)29-45-31-51-58(80-45)60-53(66(51,62(71)76-33-39-17-5-1-6-18-39)63(72)77-34-40-19-7-2-8-20-40)54-61(82-60)59-52(32-46(81-59)30-50-56(69)48-27-15-16-28-49(48)57(50)70)67(54,64(73)78-35-41-21-9-3-10-22-41)65(74)79-36-42-23-11-4-12-24-42/h1-32H,33-38H2/b44-29-.

What are the key properties of tetrabenzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,3,17,17-tetracarboxylate?

tetrabenzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,3,17,17-tetracarboxylate has a molecular weight of 1137.28 g/mol, XLogP of 12.64, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tetrabenzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,3,17,17-tetracarboxylate is sourced from PubChem (CID 167059822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).