hexabenzyl 6,16-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,11,11,17,17-hexacarboxylate

C93H80N2O16 — CID 174005459

About hexabenzyl 6,16-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,11,11,17,17-hexacarboxylate

hexabenzyl 6,16-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,11,11,17,17-hexacarboxylate (PubChem CID 174005459) has the molecular formula C93H80N2O16 and a molecular weight of 1481.66 g/mol. Its IUPAC name is hexabenzyl 6,16-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,11,11,17,17-hexacarboxylate.

Molecular Properties

• Compound Name: hexabenzyl 6,16-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,11,11,17,17-hexacarboxylate
• PubChem CID: 174005459
• Molecular Formula: C93H80N2O16
• Molecular Weight: 1481.66 g/mol
• Exact Mass: 1480.55
• IUPAC Name: hexabenzyl 6,16-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,11,11,17,17-hexacarboxylate
• SMILES: O=C1C(=NC2=Cc3cc4c(cc3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)-c2cc3c(cc2C4(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C=C(N=C2C(=O)C4CC5CCCCC5CC4C2=O)C3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)C2CC3CCCCC3CC12
• InChI: InChI=1S/C93H80N2O16/c96-81-69-39-61-35-19-20-36-62(61)40-70(69)82(97)79(81)94-77-45-65-43-75-67(47-73(65)92(77,87(102)108-51-57-27-11-3-12-28-57)88(103)109-52-58-29-13-4-14-30-58)68-48-74-66(44-76(68)91(75,85(100)106-49-55-23-7-1-8-24-55)86(101)107-50-56-25-9-2-10-26-56)46-78(95-80-83(98)71-41-63-37-21-22-38-64(63)42-72(71)84(80)99)93(74,89(104)110-53-59-31-15-5-16-32-59)90(105)111-54-60-33-17-6-18-34-60/h1-18,23-34,43-48,61-64,69-72H,19-22,35-42,49-54H2
• InChIKey: PDJLWBBNDIDNPO-UHFFFAOYSA-N
• XLogP: 14.45
• TPSA: 250.80 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1481.66
LogP ≤ 5	14.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexabenzyl 6,16-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,11,11,17,17-hexacarboxylate?

The IUPAC name of hexabenzyl 6,16-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,11,11,17,17-hexacarboxylate (CID 174005459) is hexabenzyl 6,16-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,11,11,17,17-hexacarboxylate.

What is the SMILES notation for hexabenzyl 6,16-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,11,11,17,17-hexacarboxylate?

The canonical SMILES for hexabenzyl 6,16-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,11,11,17,17-hexacarboxylate is O=C1C(=NC2=Cc3cc4c(cc3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)-c2cc3c(cc2C4(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C=C(N=C2C(=O)C4CC5CCCCC5CC4C2=O)C3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)C2CC3CCCCC3CC12.

What is the InChIKey of hexabenzyl 6,16-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,11,11,17,17-hexacarboxylate?

The InChIKey is PDJLWBBNDIDNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H80N2O16/c96-81-69-39-61-35-19-20-36-62(61)40-70(69)82(97)79(81)94-77-45-65-43-75-67(47-73(65)92(77,87(102)108-51-57-27-11-3-12-28-57)88(103)109-52-58-29-13-4-14-30-58)68-48-74-66(44-76(68)91(75,85(100)106-49-55-23-7-1-8-24-55)86(101)107-50-56-25-9-2-10-26-56)46-78(95-80-83(98)71-41-63-37-21-22-38-64(63)42-72(71)84(80)99)93(74,89(104)110-53-59-31-15-5-16-32-59)90(105)111-54-60-33-17-6-18-34-60/h1-18,23-34,43-48,61-64,69-72H,19-22,35-42,49-54H2.

What are the key properties of hexabenzyl 6,16-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,11,11,17,17-hexacarboxylate?

hexabenzyl 6,16-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,11,11,17,17-hexacarboxylate has a molecular weight of 1481.66 g/mol, XLogP of 14.45, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for hexabenzyl 6,16-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,11,11,17,17-hexacarboxylate is sourced from PubChem (CID 174005459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).