CID 158675673

C137H100Ir3N11-4 — CID 158675673

About CID 158675673

CID 158675673 (PubChem CID 158675673) has the molecular formula C137H100Ir3N11-4 and a molecular weight of 2477.03 g/mol.

Molecular Properties

• Compound Name: CID 158675673
• PubChem CID: 158675673
• Molecular Formula: C137H100Ir3N11-4
• Molecular Weight: 2477.03 g/mol
• Exact Mass: 2477.71
• IUPAC Name: —
• SMILES: CC1(C)c2cc(-c3cc4ccccc4cn3)[c-]cc2-c2c1ccc1c3ccccc3c3ccccc3c21.CC1(C)c2cc(-c3cc4ccccc4cn3)[c-]cc2-c2c1ccc1c3ccccc3c3ccccc3c21.CC1(C)c2cc(-c3cc4ccccc4cn3)[c-]cc2-c2cc3c4ccccc4c4ccccc4c3cc21.Cc1c[c-]c(N2C=CN(C)[CH-]2)cc1.Cc1cnc(-c2ccn[n-]2)c(C)c1.[Ir+3].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1
• InChI: InChI=1S/3C36H24N.C11H12N2.C10H10N3.C8H6N3.3Ir/c1-36(2)33-17-23(35-18-22-9-3-4-10-24(22)21-37-35)15-16-29(33)32-19-30-27-13-7-5-11-25(27)26-12-6-8-14-28(26)31(30)20-34(32)36;2*1-36(2)31-18-17-29-27-13-6-5-11-25(27)26-12-7-8-14-28(26)34(29)35(31)30-16-15-23(19-32(30)36)33-20-22-9-3-4-10-24(22)21-37-33;1-10-3-5-11(6-4-10)13-8-7-12(2)9-13;1-7-5-8(2)10(11-6-7)9-3-4-12-13-9;1-2-5-9-7(3-1)8-4-6-10-11-8;;;/h3*3-14,16-21H,1-2H3;3-5,7-9H,1-2H3;3-6H,1-2H3;1-6H;;;/q3*-1;-2;2*-1;;;+3
• InChIKey: VDNHDWQUSANITA-UHFFFAOYSA-N
• XLogP: 33.35
• TPSA: 124.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2477.03
LogP ≤ 5	33.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 158675673?

The IUPAC name of CID 158675673 (CID 158675673) is not available.

What is the SMILES notation for CID 158675673?

The canonical SMILES for CID 158675673 is CC1(C)c2cc(-c3cc4ccccc4cn3)[c-]cc2-c2c1ccc1c3ccccc3c3ccccc3c21.CC1(C)c2cc(-c3cc4ccccc4cn3)[c-]cc2-c2c1ccc1c3ccccc3c3ccccc3c21.CC1(C)c2cc(-c3cc4ccccc4cn3)[c-]cc2-c2cc3c4ccccc4c4ccccc4c3cc21.Cc1c[c-]c(N2C=CN(C)[CH-]2)cc1.Cc1cnc(-c2ccn[n-]2)c(C)c1.[Ir+3].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.

What is the InChIKey of CID 158675673?

The InChIKey is VDNHDWQUSANITA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C36H24N.C11H12N2.C10H10N3.C8H6N3.3Ir/c1-36(2)33-17-23(35-18-22-9-3-4-10-24(22)21-37-35)15-16-29(33)32-19-30-27-13-7-5-11-25(27)26-12-6-8-14-28(26)31(30)20-34(32)36;2*1-36(2)31-18-17-29-27-13-6-5-11-25(27)26-12-7-8-14-28(26)34(29)35(31)30-16-15-23(19-32(30)36)33-20-22-9-3-4-10-24(22)21-37-33;1-10-3-5-11(6-4-10)13-8-7-12(2)9-13;1-7-5-8(2)10(11-6-7)9-3-4-12-13-9;1-2-5-9-7(3-1)8-4-6-10-11-8;;;/h3*3-14,16-21H,1-2H3;3-5,7-9H,1-2H3;3-6H,1-2H3;1-6H;;;/q3*-1;-2;2*-1;;;+3.

What are the key properties of CID 158675673?

CID 158675673 has a molecular weight of 2477.03 g/mol, XLogP of 33.35, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158675673 is sourced from PubChem (CID 158675673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).