hexabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,10,10,13,13-hexacarboxylate

C91H58O16S2 — CID 167051820

About hexabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,10,10,13,13-hexacarboxylate

hexabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,10,10,13,13-hexacarboxylate (PubChem CID 167051820) has the molecular formula C91H58O16S2 and a molecular weight of 1471.58 g/mol. Its IUPAC name is hexabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,10,10,13,13-hexacarboxylate.

Molecular Properties

• Compound Name: hexabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,10,10,13,13-hexacarboxylate
• PubChem CID: 167051820
• Molecular Formula: C91H58O16S2
• Molecular Weight: 1471.58 g/mol
• Exact Mass: 1470.32
• IUPAC Name: hexabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,10,10,13,13-hexacarboxylate
• SMILES: O=C1C(=CC2=Cc3sc4c(c3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)c2c-4sc3c2C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)C(C=C2C(=O)c4cc5ccccc5cc4C2=O)=C3)C(=O)c2cc3ccccc3cc21
• InChI: InChI=1S/C91H58O16S2/c92-77-65-39-59-35-19-20-36-60(59)40-66(65)78(93)69(77)43-63-45-71-73(89(63,83(96)102-47-53-23-7-1-8-24-53)84(97)103-48-54-25-9-2-10-26-54)75-81(108-71)82-76(91(75,87(100)106-51-57-31-15-5-16-32-57)88(101)107-52-58-33-17-6-18-34-58)74-72(109-82)46-64(44-70-79(94)67-41-61-37-21-22-38-62(61)42-68(67)80(70)95)90(74,85(98)104-49-55-27-11-3-12-28-55)86(99)105-50-56-29-13-4-14-30-56/h1-46H,47-52H2
• InChIKey: NYPVLVUHNNMBBJ-UHFFFAOYSA-N
• XLogP: 16.12
• TPSA: 226.08 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.58
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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 hexabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,10,10,13,13-hexacarboxylate?

The IUPAC name of hexabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,10,10,13,13-hexacarboxylate (CID 167051820) is hexabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,10,10,13,13-hexacarboxylate.

What is the SMILES notation for hexabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,10,10,13,13-hexacarboxylate?

The canonical SMILES for hexabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,10,10,13,13-hexacarboxylate is O=C1C(=CC2=Cc3sc4c(c3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)c2c-4sc3c2C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)C(C=C2C(=O)c4cc5ccccc5cc4C2=O)=C3)C(=O)c2cc3ccccc3cc21.

What is the InChIKey of hexabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,10,10,13,13-hexacarboxylate?

The InChIKey is NYPVLVUHNNMBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H58O16S2/c92-77-65-39-59-35-19-20-36-60(59)40-66(65)78(93)69(77)43-63-45-71-73(89(63,83(96)102-47-53-23-7-1-8-24-53)84(97)103-48-54-25-9-2-10-26-54)75-81(108-71)82-76(91(75,87(100)106-51-57-31-15-5-16-32-57)88(101)107-52-58-33-17-6-18-34-58)74-72(109-82)46-64(44-70-79(94)67-41-61-37-21-22-38-62(61)42-68(67)80(70)95)90(74,85(98)104-49-55-27-11-3-12-28-55)86(99)105-50-56-29-13-4-14-30-56/h1-46H,47-52H2.

What are the key properties of hexabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,10,10,13,13-hexacarboxylate?

hexabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,10,10,13,13-hexacarboxylate has a molecular weight of 1471.58 g/mol, XLogP of 16.12, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for hexabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,10,10,13,13-hexacarboxylate is sourced from PubChem (CID 167051820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).