tribenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate

C60H29N7O10S2 — CID 167051857

About tribenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate

tribenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate (PubChem CID 167051857) has the molecular formula C60H29N7O10S2 and a molecular weight of 1072.06 g/mol. Its IUPAC name is tribenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate.

Molecular Properties

• Compound Name: tribenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate
• PubChem CID: 167051857
• Molecular Formula: C60H29N7O10S2
• Molecular Weight: 1072.06 g/mol
• Exact Mass: 1071.14
• IUPAC Name: tribenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate
• SMILES: N#Cc1cc2c(cc1C#N)C(=O)C(=Cc1cc3sc4c5sc6cc(C=C7C(=O)c8cc(C#N)c(C#N)cc8C7=O)n(C(=O)OCc7ccccc7)c6c5n(C(=O)OCc5ccccc5)c4c3n1C(=O)OCc1ccccc1)C2=O
• InChI: InChI=1S/C60H29N7O10S2/c61-24-34-16-40-41(17-35(34)25-62)53(69)44(52(40)68)20-38-22-46-48(65(38)58(72)75-28-31-10-4-1-5-11-31)50-56(78-46)57-51(67(50)60(74)77-30-33-14-8-3-9-15-33)49-47(79-57)23-39(66(49)59(73)76-29-32-12-6-2-7-13-32)21-45-54(70)42-18-36(26-63)37(27-64)19-43(42)55(45)71/h1-23H,28-30H2
• InChIKey: VXSSZVACKNLXGI-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 257.13 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.06
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tribenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate?

The IUPAC name of tribenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate (CID 167051857) is tribenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate.

What is the SMILES notation for tribenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate?

The canonical SMILES for tribenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate is N#Cc1cc2c(cc1C#N)C(=O)C(=Cc1cc3sc4c5sc6cc(C=C7C(=O)c8cc(C#N)c(C#N)cc8C7=O)n(C(=O)OCc7ccccc7)c6c5n(C(=O)OCc5ccccc5)c4c3n1C(=O)OCc1ccccc1)C2=O.

What is the InChIKey of tribenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate?

The InChIKey is VXSSZVACKNLXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H29N7O10S2/c61-24-34-16-40-41(17-35(34)25-62)53(69)44(52(40)68)20-38-22-46-48(65(38)58(72)75-28-31-10-4-1-5-11-31)50-56(78-46)57-51(67(50)60(74)77-30-33-14-8-3-9-15-33)49-47(79-57)23-39(66(49)59(73)76-29-32-12-6-2-7-13-32)21-45-54(70)42-18-36(26-63)37(27-64)19-43(42)55(45)71/h1-23H,28-30H2.

What are the key properties of tribenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate?

tribenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate has a molecular weight of 1072.06 g/mol, XLogP of 11.79, 8 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tribenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate is sourced from PubChem (CID 167051857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).