15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-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-hexaene;[(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-yl]-propan-2-ylazanide;iridium

C52H71IrN3S-2 — CID 170678646

About 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-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-hexaene;[(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-yl]-propan-2-ylazanide;iridium

15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-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-hexaene;[(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-yl]-propan-2-ylazanide;iridium (PubChem CID 170678646) has the molecular formula C52H71IrN3S-2 and a molecular weight of 962.44 g/mol. Its IUPAC name is 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-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-hexaene;[(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-yl]-propan-2-ylazanide;iridium.

Molecular Properties

• Compound Name: 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-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-hexaene;[(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-yl]-propan-2-ylazanide;iridium
• PubChem CID: 170678646
• Molecular Formula: C52H71IrN3S-2
• Molecular Weight: 962.44 g/mol
• Exact Mass: 962.50
• IUPAC Name: 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-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-hexaene;[(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-yl]-propan-2-ylazanide;iridium
• SMILES: CC(C)(C)c1cc(-c2nccc3c2sc2cc4c(cc23)C(C)(C)CCC4(C)C)[c-]c2ccccc12.CCC(CC)/C(=C/C(=N/C(C)C)C(CC)CC)[N-]C(C)C.[Ir]
• InChI: InChI=1S/C33H34NS.C19H37N2.Ir/c1-31(2,3)25-17-21(16-20-10-8-9-11-22(20)25)29-30-23(12-15-34-29)24-18-26-27(19-28(24)35-30)33(6,7)14-13-32(26,4)5;1-9-16(10-2)18(20-14(5)6)13-19(21-15(7)8)17(11-3)12-4;/h8-12,15,17-19H,13-14H2,1-7H3;13-17H,9-12H2,1-8H3;/q2*-1;/b;18-13-,21-19-
• InChIKey: ZWGIJJDNSHAFKC-XFVRKBPISA-N
• XLogP: 16.09
• TPSA: 39.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.44
LogP ≤ 5	16.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-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-hexaene;[(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-yl]-propan-2-ylazanide;iridium?

The IUPAC name of 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-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-hexaene;[(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-yl]-propan-2-ylazanide;iridium (CID 170678646) is 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-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-hexaene;[(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-yl]-propan-2-ylazanide;iridium.

What is the SMILES notation for 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-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-hexaene;[(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-yl]-propan-2-ylazanide;iridium?

The canonical SMILES for 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-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-hexaene;[(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-yl]-propan-2-ylazanide;iridium is CC(C)(C)c1cc(-c2nccc3c2sc2cc4c(cc23)C(C)(C)CCC4(C)C)[c-]c2ccccc12.CCC(CC)/C(=C/C(=N/C(C)C)C(CC)CC)[N-]C(C)C.[Ir].

What is the InChIKey of 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-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-hexaene;[(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-yl]-propan-2-ylazanide;iridium?

The InChIKey is ZWGIJJDNSHAFKC-XFVRKBPISA-N. The full InChI is InChI=1S/C33H34NS.C19H37N2.Ir/c1-31(2,3)25-17-21(16-20-10-8-9-11-22(20)25)29-30-23(12-15-34-29)24-18-26-27(19-28(24)35-30)33(6,7)14-13-32(26,4)5;1-9-16(10-2)18(20-14(5)6)13-19(21-15(7)8)17(11-3)12-4;/h8-12,15,17-19H,13-14H2,1-7H3;13-17H,9-12H2,1-8H3;/q2*-1;/b;18-13-,21-19-;.

What are the key properties of 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-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-hexaene;[(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-yl]-propan-2-ylazanide;iridium?

15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-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-hexaene;[(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-yl]-propan-2-ylazanide;iridium has a molecular weight of 962.44 g/mol, XLogP of 16.09, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-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-hexaene;[(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-yl]-propan-2-ylazanide;iridium is sourced from PubChem (CID 170678646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).