CID 157094143

C₁₆₃H₁₅₅Ir₄N₂₁ — CID 157094143

About CID 157094143

CID 157094143 (PubChem CID 157094143) has the molecular formula C₁₆₃H₁₅₅Ir₄N₂₁ and a molecular weight of 3177.05 g/mol.

Molecular Properties

• Compound Name: CID 157094143
• PubChem CID: 157094143
• Molecular Formula: C₁₆₃H₁₅₅Ir₄N₂₁
• Molecular Weight: 3177.05 g/mol
• Exact Mass: 3178.13
• IUPAC Name: —
• SMILES: CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3cc4c(ccn4C)cc3c2n1C.CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3cc4cccnc4cc3c2n1C.CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3cc4ccncc4cc3c2n1C.CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3cc4ncn(C)c4cc3c2n1C.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/C31H30N3.2C31H28N3.C30H29N4.4C10H10N2.4Ir/c1-18(2)21-12-9-13-22(19(3)4)28(21)31-32-29-24-11-8-7-10-23(24)25-17-27-20(14-15-33(27)5)16-26(25)30(29)34(31)6;1-18(2)21-13-8-14-22(19(3)4)28(21)31-33-29-24-12-7-6-11-23(24)25-16-20-10-9-15-32-27(20)17-26(25)30(29)34(31)5;1-18(2)22-11-8-12-23(19(3)4)28(22)31-33-29-25-10-7-6-9-24(25)26-15-20-13-14-32-17-21(20)16-27(26)30(29)34(31)5;1-17(2)19-12-9-13-20(18(3)4)27(19)30-32-28-22-11-8-7-10-21(22)23-14-25-26(33(5)16-31-25)15-24(23)29(28)34(30)6;4*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;/h7-10,12-19H,1-6H3;6-11,13-19H,1-5H3;6-9,11-19H,1-5H3;7-10,12-18H,1-6H3;4*2-5,7-9H,1H3;;;;/q4*-1;4*-2;4*+3
• InChIKey: MRCIRCMBZIUGRT-UHFFFAOYSA-N
• XLogP: 39.16
• TPSA: 145.73 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3177.05
LogP ≤ 5	39.16
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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157094143?

The IUPAC name of CID 157094143 (CID 157094143) is not available.

What is the SMILES notation for CID 157094143?

The canonical SMILES for CID 157094143 is CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3cc4c(ccn4C)cc3c2n1C.CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3cc4cccnc4cc3c2n1C.CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3cc4ccncc4cc3c2n1C.CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3cc4ncn(C)c4cc3c2n1C.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 157094143?

The InChIKey is MRCIRCMBZIUGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N3.2C31H28N3.C30H29N4.4C10H10N2.4Ir/c1-18(2)21-12-9-13-22(19(3)4)28(21)31-32-29-24-11-8-7-10-23(24)25-17-27-20(14-15-33(27)5)16-26(25)30(29)34(31)6;1-18(2)21-13-8-14-22(19(3)4)28(21)31-33-29-24-12-7-6-11-23(24)25-16-20-10-9-15-32-27(20)17-26(25)30(29)34(31)5;1-18(2)22-11-8-12-23(19(3)4)28(22)31-33-29-25-10-7-6-9-24(25)26-15-20-13-14-32-17-21(20)16-27(26)30(29)34(31)5;1-17(2)19-12-9-13-20(18(3)4)27(19)30-32-28-22-11-8-7-10-21(22)23-14-25-26(33(5)16-31-25)15-24(23)29(28)34(30)6;4*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;/h7-10,12-19H,1-6H3;6-11,13-19H,1-5H3;6-9,11-19H,1-5H3;7-10,12-18H,1-6H3;4*2-5,7-9H,1H3;;;;/q4*-1;4*-2;4*+3.

What are the key properties of CID 157094143?

CID 157094143 has a molecular weight of 3177.05 g/mol, XLogP of 39.16, 16 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157094143 is sourced from PubChem (CID 157094143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157094143 — identifiers, structure, computed properties (public domain)

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