5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)-8H-naphthalen-8-ide-1,2,3,4,6-pentol;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;iridium

C49H64IrN2O6S-2 — CID 170679265

About 5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)-8H-naphthalen-8-ide-1,2,3,4,6-pentol;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;iridium

5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)-8H-naphthalen-8-ide-1,2,3,4,6-pentol;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;iridium (PubChem CID 170679265) has the molecular formula C49H64IrN2O6S-2 and a molecular weight of 1001.34 g/mol. Its IUPAC name is 5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)-8H-naphthalen-8-ide-1,2,3,4,6-pentol;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;iridium.

Molecular Properties

• Compound Name: 5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)-8H-naphthalen-8-ide-1,2,3,4,6-pentol;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;iridium
• PubChem CID: 170679265
• Molecular Formula: C49H64IrN2O6S-2
• Molecular Weight: 1001.34 g/mol
• Exact Mass: 1001.41
• IUPAC Name: 5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)-8H-naphthalen-8-ide-1,2,3,4,6-pentol;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;iridium
• SMILES: CC(C)(C)c1c(O)c(-c2nccc3c2sc2cc4c(cc23)C(C)(C)CCC4(C)C)[c-]c2c(O)c(O)c(O)c(O)c12.CCC(CC)C(=O)/C=C(\[N-]C(C)C)C(CC)CC.[Ir]
• InChI: InChI=1S/C33H34NO5S.C16H31NO.Ir/c1-31(2,3)23-22-17(26(36)28(38)29(39)27(22)37)12-18(25(23)35)24-30-15(8-11-34-24)16-13-19-20(14-21(16)40-30)33(6,7)10-9-32(19,4)5;1-7-13(8-2)15(17-12(5)6)11-16(18)14(9-3)10-4;/h8,11,13-14,35-39H,9-10H2,1-7H3;11-14H,7-10H2,1-6H3,(H,17,18);/q-1;;/p-1
• InChIKey: QCTUKGKAMWKPFA-UHFFFAOYSA-M
• XLogP: 13.34
• TPSA: 145.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.34
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)-8H-naphthalen-8-ide-1,2,3,4,6-pentol;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;iridium?

The IUPAC name of 5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)-8H-naphthalen-8-ide-1,2,3,4,6-pentol;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;iridium (CID 170679265) is 5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)-8H-naphthalen-8-ide-1,2,3,4,6-pentol;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;iridium.

What is the SMILES notation for 5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)-8H-naphthalen-8-ide-1,2,3,4,6-pentol;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;iridium?

The canonical SMILES for 5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)-8H-naphthalen-8-ide-1,2,3,4,6-pentol;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;iridium is CC(C)(C)c1c(O)c(-c2nccc3c2sc2cc4c(cc23)C(C)(C)CCC4(C)C)[c-]c2c(O)c(O)c(O)c(O)c12.CCC(CC)C(=O)/C=C(\[N-]C(C)C)C(CC)CC.[Ir].

What is the InChIKey of 5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)-8H-naphthalen-8-ide-1,2,3,4,6-pentol;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;iridium?

The InChIKey is QCTUKGKAMWKPFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H34NO5S.C16H31NO.Ir/c1-31(2,3)23-22-17(26(36)28(38)29(39)27(22)37)12-18(25(23)35)24-30-15(8-11-34-24)16-13-19-20(14-21(16)40-30)33(6,7)10-9-32(19,4)5;1-7-13(8-2)15(17-12(5)6)11-16(18)14(9-3)10-4;/h8,11,13-14,35-39H,9-10H2,1-7H3;11-14H,7-10H2,1-6H3,(H,17,18);/q-1;;/p-1.

What are the key properties of 5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)-8H-naphthalen-8-ide-1,2,3,4,6-pentol;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;iridium?

5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)-8H-naphthalen-8-ide-1,2,3,4,6-pentol;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;iridium has a molecular weight of 1001.34 g/mol, XLogP of 13.34, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)-8H-naphthalen-8-ide-1,2,3,4,6-pentol;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;iridium is sourced from PubChem (CID 170679265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).