CID 158469384

C147H131Ir4N21 — CID 158469384

About CID 158469384

CID 158469384 (PubChem CID 158469384) has the molecular formula C147H131Ir4N21 and a molecular weight of 2960.68 g/mol.

Molecular Properties

• Compound Name: CID 158469384
• PubChem CID: 158469384
• Molecular Formula: C147H131Ir4N21
• Molecular Weight: 2960.68 g/mol
• Exact Mass: 2961.94
• IUPAC Name: —
• SMILES: CC(C)c1cccc(C(C)C)c1-c1cn2c(n1)c1[c-]cccc1c1cccnc12.CCc1cccc(CC)c1-c1cn2c(n1)c1[c-]cccc1c1c3ccccc3n(C)c12.CCc1cccc(CC)c1-c1cn2c(n1)c1[c-]cccc1n1c3ccccc3cc21.CCc1cccc(CC)c1-c1cn2c(n1)c1[c-]cccc1n1c3ccccc3nc21.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3]
• InChI: InChI=1S/C28H24N3.C27H22N3.C26H21N4.C26H24N3.4C10H10N2.4Ir/c1-4-18-11-10-12-19(5-2)25(18)23-17-31-27(29-23)21-14-7-6-13-20(21)26-22-15-8-9-16-24(22)30(3)28(26)31;1-3-18-11-9-12-19(4-2)26(18)22-17-29-25-16-20-10-5-7-14-23(20)30(25)24-15-8-6-13-21(24)27(29)28-22;1-3-17-10-9-11-18(4-2)24(17)21-16-29-25(27-21)19-12-5-7-14-22(19)30-23-15-8-6-13-20(23)28-26(29)30;1-16(2)18-11-7-12-19(17(3)4)24(18)23-15-29-25-21(13-8-14-27-25)20-9-5-6-10-22(20)26(29)28-23;4*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;/h6-13,15-17H,4-5H2,1-3H3;5-12,14-17H,3-4H2,1-2H3;5-11,13-16H,3-4H2,1-2H3;5-9,11-17H,1-4H3;4*2-5,7-9H,1H3;;;;/q4*-1;4*-2;4*+3
• InChIKey: ODPCHTSYSCYZIW-UHFFFAOYSA-N
• XLogP: 33.15
• TPSA: 134.65 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2960.68
LogP ≤ 5	33.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158469384?

The IUPAC name of CID 158469384 (CID 158469384) is not available.

What is the SMILES notation for CID 158469384?

The canonical SMILES for CID 158469384 is CC(C)c1cccc(C(C)C)c1-c1cn2c(n1)c1[c-]cccc1c1cccnc12.CCc1cccc(CC)c1-c1cn2c(n1)c1[c-]cccc1c1c3ccccc3n(C)c12.CCc1cccc(CC)c1-c1cn2c(n1)c1[c-]cccc1n1c3ccccc3cc21.CCc1cccc(CC)c1-c1cn2c(n1)c1[c-]cccc1n1c3ccccc3nc21.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].

What is the InChIKey of CID 158469384?

The InChIKey is ODPCHTSYSCYZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N3.C27H22N3.C26H21N4.C26H24N3.4C10H10N2.4Ir/c1-4-18-11-10-12-19(5-2)25(18)23-17-31-27(29-23)21-14-7-6-13-20(21)26-22-15-8-9-16-24(22)30(3)28(26)31;1-3-18-11-9-12-19(4-2)26(18)22-17-29-25-16-20-10-5-7-14-23(20)30(25)24-15-8-6-13-21(24)27(29)28-22;1-3-17-10-9-11-18(4-2)24(17)21-16-29-25(27-21)19-12-5-7-14-22(19)30-23-15-8-6-13-20(23)28-26(29)30;1-16(2)18-11-7-12-19(17(3)4)24(18)23-15-29-25-21(13-8-14-27-25)20-9-5-6-10-22(20)26(29)28-23;4*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;/h6-13,15-17H,4-5H2,1-3H3;5-12,14-17H,3-4H2,1-2H3;5-11,13-16H,3-4H2,1-2H3;5-9,11-17H,1-4H3;4*2-5,7-9H,1H3;;;;/q4*-1;4*-2;4*+3.

What are the key properties of CID 158469384?

CID 158469384 has a molecular weight of 2960.68 g/mol, XLogP of 33.15, 16 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158469384 is sourced from PubChem (CID 158469384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).