dibenzyl 6,17-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate

C60H54N4O8S2 — CID 174005363

About dibenzyl 6,17-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate

dibenzyl 6,17-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate (PubChem CID 174005363) has the molecular formula C60H54N4O8S2 and a molecular weight of 1023.25 g/mol. Its IUPAC name is dibenzyl 6,17-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 6,17-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate
• PubChem CID: 174005363
• Molecular Formula: C60H54N4O8S2
• Molecular Weight: 1023.25 g/mol
• Exact Mass: 1022.34
• IUPAC Name: dibenzyl 6,17-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate
• SMILES: O=C1C(=Nc2cc3c(s2)c2c(n3C(=O)OCc3ccccc3)=CC3C=c4c(n(C(=O)OCc5ccccc5)c5cc(N=C6C(=O)C7CC8CCCCC8CC7C6=O)sc45)=CC3C=2)C(=O)C2CC3CCCCC3CC12
• InChI: InChI=1S/C60H54N4O8S2/c65-53-39-19-33-15-7-8-16-34(33)20-40(39)54(66)51(53)61-49-27-47-57(73-49)43-23-38-26-46-44(24-37(38)25-45(43)63(47)59(69)71-29-31-11-3-1-4-12-31)58-48(64(46)60(70)72-30-32-13-5-2-6-14-32)28-50(74-58)62-52-55(67)41-21-35-17-9-10-18-36(35)22-42(41)56(52)68/h1-6,11-14,23-28,33-42H,7-10,15-22,29-30H2
• InChIKey: QBKNKVJDVJPMHV-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 155.46 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.25
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl 6,17-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate?

The IUPAC name of dibenzyl 6,17-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate (CID 174005363) is dibenzyl 6,17-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate.

What is the SMILES notation for dibenzyl 6,17-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate?

The canonical SMILES for dibenzyl 6,17-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate is O=C1C(=Nc2cc3c(s2)c2c(n3C(=O)OCc3ccccc3)=CC3C=c4c(n(C(=O)OCc5ccccc5)c5cc(N=C6C(=O)C7CC8CCCCC8CC7C6=O)sc45)=CC3C=2)C(=O)C2CC3CCCCC3CC12.

What is the InChIKey of dibenzyl 6,17-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate?

The InChIKey is QBKNKVJDVJPMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H54N4O8S2/c65-53-39-19-33-15-7-8-16-34(33)20-40(39)54(66)51(53)61-49-27-47-57(73-49)43-23-38-26-46-44(24-37(38)25-45(43)63(47)59(69)71-29-31-11-3-1-4-12-31)58-48(64(46)60(70)72-30-32-13-5-2-6-14-32)28-50(74-58)62-52-55(67)41-21-35-17-9-10-18-36(35)22-42(41)56(52)68/h1-6,11-14,23-28,33-42H,7-10,15-22,29-30H2.

What are the key properties of dibenzyl 6,17-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate?

dibenzyl 6,17-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate has a molecular weight of 1023.25 g/mol, XLogP of 9.28, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 6,17-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate is sourced from PubChem (CID 174005363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).