4-(10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium

C29H16IrNS2- — CID 164802773

About 4-(10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium

4-(10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium (PubChem CID 164802773) has the molecular formula C29H16IrNS2- and a molecular weight of 634.81 g/mol. Its IUPAC name is 4-(10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium.

Molecular Properties

• Compound Name: 4-(10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium
• PubChem CID: 164802773
• Molecular Formula: C29H16IrNS2-
• Molecular Weight: 634.81 g/mol
• Exact Mass: 635.04
• IUPAC Name: 4-(10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium
• SMILES: [Ir].[c-]1ccccc1-c1cc(-c2c3c(cc4sc5ccccc5c24)sc2ccccc23)ccn1
• InChI: InChI=1S/C29H16NS2.Ir/c1-2-8-18(9-3-1)22-16-19(14-15-30-22)27-28-20-10-4-6-12-23(20)31-25(28)17-26-29(27)21-11-5-7-13-24(21)32-26;/h1-8,10-17H;/q-1
• InChIKey: KYJYTKQQKQSPOS-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 12.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.81
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium?

The IUPAC name of 4-(10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium (CID 164802773) is 4-(10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium.

What is the SMILES notation for 4-(10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium?

The canonical SMILES for 4-(10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium is [Ir].[c-]1ccccc1-c1cc(-c2c3c(cc4sc5ccccc5c24)sc2ccccc23)ccn1.

What is the InChIKey of 4-(10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium?

The InChIKey is KYJYTKQQKQSPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16NS2.Ir/c1-2-8-18(9-3-1)22-16-19(14-15-30-22)27-28-20-10-4-6-12-23(20)31-25(28)17-26-29(27)21-11-5-7-13-24(21)32-26;/h1-8,10-17H;/q-1;.

What are the key properties of 4-(10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium?

4-(10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium has a molecular weight of 634.81 g/mol, XLogP of 8.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium is sourced from PubChem (CID 164802773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).