dibenzyl 4-[(1,3-dihydroxy-1,3-dihydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate

C49H40N4O8S2 — CID 174005205

About dibenzyl 4-[(1,3-dihydroxy-1,3-dihydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate

dibenzyl 4-[(1,3-dihydroxy-1,3-dihydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate (PubChem CID 174005205) has the molecular formula C49H40N4O8S2 and a molecular weight of 877.01 g/mol. Its IUPAC name is dibenzyl 4-[(1,3-dihydroxy-1,3-dihydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 4-[(1,3-dihydroxy-1,3-dihydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate
• PubChem CID: 174005205
• Molecular Formula: C49H40N4O8S2
• Molecular Weight: 877.01 g/mol
• Exact Mass: 876.23
• IUPAC Name: dibenzyl 4-[(1,3-dihydroxy-1,3-dihydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate
• SMILES: O=C1C(=Nc2nc3c(s2)-c2sc(N=C4C(O)c5cc6ccccc6cc5C4O)nc2C3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)C2CC3CCCCC3CC12
• InChI: InChI=1S/C49H40N4O8S2/c54-37-31-19-27-15-7-8-16-28(27)20-32(31)38(55)35(37)50-47-52-43-41(62-47)42-44(53-48(63-42)51-36-39(56)33-21-29-17-9-10-18-30(29)22-34(33)40(36)57)49(43,45(58)60-23-25-11-3-1-4-12-25)46(59)61-24-26-13-5-2-6-14-26/h1-8,11-16,19-20,29-30,33-34,37-38,54-55H,9-10,17-18,21-24H2
• InChIKey: NQHJILAKRABMQQ-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 177.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.01
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', '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 dibenzyl 4-[(1,3-dihydroxy-1,3-dihydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate?

The IUPAC name of dibenzyl 4-[(1,3-dihydroxy-1,3-dihydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate (CID 174005205) is dibenzyl 4-[(1,3-dihydroxy-1,3-dihydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate.

What is the SMILES notation for dibenzyl 4-[(1,3-dihydroxy-1,3-dihydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate?

The canonical SMILES for dibenzyl 4-[(1,3-dihydroxy-1,3-dihydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate is O=C1C(=Nc2nc3c(s2)-c2sc(N=C4C(O)c5cc6ccccc6cc5C4O)nc2C3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)C2CC3CCCCC3CC12.

What is the InChIKey of dibenzyl 4-[(1,3-dihydroxy-1,3-dihydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate?

The InChIKey is NQHJILAKRABMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40N4O8S2/c54-37-31-19-27-15-7-8-16-28(27)20-32(31)38(55)35(37)50-47-52-43-41(62-47)42-44(53-48(63-42)51-36-39(56)33-21-29-17-9-10-18-30(29)22-34(33)40(36)57)49(43,45(58)60-23-25-11-3-1-4-12-25)46(59)61-24-26-13-5-2-6-14-26/h1-8,11-16,19-20,29-30,33-34,37-38,54-55H,9-10,17-18,21-24H2.

What are the key properties of dibenzyl 4-[(1,3-dihydroxy-1,3-dihydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate?

dibenzyl 4-[(1,3-dihydroxy-1,3-dihydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate has a molecular weight of 877.01 g/mol, XLogP of 8.42, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 4-[(1,3-dihydroxy-1,3-dihydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate is sourced from PubChem (CID 174005205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).