13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6,9-pentamethyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium

C48H62IrN2OS-2 — CID 176784802

About 13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6,9-pentamethyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium

13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6,9-pentamethyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium (PubChem CID 176784802) has the molecular formula C48H62IrN2OS-2 and a molecular weight of 907.32 g/mol. Its IUPAC name is 13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6,9-pentamethyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium.

Molecular Properties

• Compound Name: 13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6,9-pentamethyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium
• PubChem CID: 176784802
• Molecular Formula: C48H62IrN2OS-2
• Molecular Weight: 907.32 g/mol
• Exact Mass: 907.42
• IUPAC Name: 13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6,9-pentamethyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium
• SMILES: CCC(CC)C(=O)/C=C(\[N-]C)C(CC)CC.Cc1cc2c(c3c1sc1c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)nccc13)C(C)(C)CCC2(C)C.[Ir]
• InChI: InChI=1S/C34H36NS.C14H27NO.Ir/c1-20-17-26-28(34(7,8)15-14-33(26,5)6)27-24-13-16-35-29(31(24)36-30(20)27)22-18-21-11-9-10-12-23(21)25(19-22)32(2,3)4;1-6-11(7-2)13(15-5)10-14(16)12(8-3)9-4;/h9-13,16-17,19H,14-15H2,1-8H3;10-12H,6-9H2,1-5H3,(H,15,16);/q-1;;/p-1
• InChIKey: JINIYXQFHUTASR-UHFFFAOYSA-M
• XLogP: 14.34
• TPSA: 44.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.32
LogP ≤ 5	14.34
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6,9-pentamethyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium?

The IUPAC name of 13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6,9-pentamethyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium (CID 176784802) is 13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6,9-pentamethyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium.

What is the SMILES notation for 13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6,9-pentamethyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium?

The canonical SMILES for 13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6,9-pentamethyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium is CCC(CC)C(=O)/C=C(\[N-]C)C(CC)CC.Cc1cc2c(c3c1sc1c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)nccc13)C(C)(C)CCC2(C)C.[Ir].

What is the InChIKey of 13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6,9-pentamethyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium?

The InChIKey is JINIYXQFHUTASR-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H36NS.C14H27NO.Ir/c1-20-17-26-28(34(7,8)15-14-33(26,5)6)27-24-13-16-35-29(31(24)36-30(20)27)22-18-21-11-9-10-12-23(21)25(19-22)32(2,3)4;1-6-11(7-2)13(15-5)10-14(16)12(8-3)9-4;/h9-13,16-17,19H,14-15H2,1-8H3;10-12H,6-9H2,1-5H3,(H,15,16);/q-1;;/p-1.

What are the key properties of 13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6,9-pentamethyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium?

13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6,9-pentamethyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium has a molecular weight of 907.32 g/mol, XLogP of 14.34, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6,9-pentamethyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-methylazanide;iridium is sourced from PubChem (CID 176784802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).