dibenzyl 6,14-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate

C54H48N4O8S3 — CID 174006162

About dibenzyl 6,14-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate

dibenzyl 6,14-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate (PubChem CID 174006162) has the molecular formula C54H48N4O8S3 and a molecular weight of 977.20 g/mol. Its IUPAC name is dibenzyl 6,14-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 6,14-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate
• PubChem CID: 174006162
• Molecular Formula: C54H48N4O8S3
• Molecular Weight: 977.20 g/mol
• Exact Mass: 976.26
• IUPAC Name: dibenzyl 6,14-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate
• SMILES: O=C1C(=Nc2cc3c(s2)c2sc4c5sc(N=C6C(=O)C7CC8CCCCC8CC7C6=O)cc5n(C(=O)OCc5ccccc5)c4c2n3C(=O)OCc2ccccc2)C(=O)C2CC3CCCCC3CC12
• InChI: InChI=1S/C54H48N4O8S3/c59-45-33-19-29-15-7-8-16-30(29)20-34(33)46(60)41(45)55-39-23-37-49(67-39)51-43(57(37)53(63)65-25-27-11-3-1-4-12-27)44-52(69-51)50-38(58(44)54(64)66-26-28-13-5-2-6-14-28)24-40(68-50)56-42-47(61)35-21-31-17-9-10-18-32(31)22-36(35)48(42)62/h1-6,11-14,23-24,29-36H,7-10,15-22,25-26H2
• InChIKey: OZMGSWWFMHLHBW-UHFFFAOYSA-N
• XLogP: 12.57
• TPSA: 155.46 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.20
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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 6,14-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate?

The IUPAC name of dibenzyl 6,14-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate (CID 174006162) is dibenzyl 6,14-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate.

What is the SMILES notation for dibenzyl 6,14-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate?

The canonical SMILES for dibenzyl 6,14-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate is O=C1C(=Nc2cc3c(s2)c2sc4c5sc(N=C6C(=O)C7CC8CCCCC8CC7C6=O)cc5n(C(=O)OCc5ccccc5)c4c2n3C(=O)OCc2ccccc2)C(=O)C2CC3CCCCC3CC12.

What is the InChIKey of dibenzyl 6,14-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate?

The InChIKey is OZMGSWWFMHLHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48N4O8S3/c59-45-33-19-29-15-7-8-16-30(29)20-34(33)46(60)41(45)55-39-23-37-49(67-39)51-43(57(37)53(63)65-25-27-11-3-1-4-12-27)44-52(69-51)50-38(58(44)54(64)66-26-28-13-5-2-6-14-28)24-40(68-50)56-42-47(61)35-21-31-17-9-10-18-32(31)22-36(35)48(42)62/h1-6,11-14,23-24,29-36H,7-10,15-22,25-26H2.

What are the key properties of dibenzyl 6,14-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate?

dibenzyl 6,14-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate has a molecular weight of 977.20 g/mol, XLogP of 12.57, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 6,14-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate is sourced from PubChem (CID 174006162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).