CID 158417630

C144H116Ir3N13 — CID 158417630

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-c1cnc2c3[c-]ccc4ccc5cc6ccccc6c(c5c43)n12.CC(C)c1cccc(C(C)C)c1-c1cnc2c3[c-]ccc4ccc5nccc(c5c43)n12.CC(C)c1cccc(C(C)C)c1-c1cnc2c3[c-]cccc3c3c4ccccc4c4ccccc4c3n12.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/C35H29N2.C33H27N2.C28H24N3.3C16H12N2.3Ir/c1-21(2)23-18-11-19-24(22(3)4)32(23)31-20-36-35-30-17-10-8-15-28(30)33-27-14-7-5-12-25(27)26-13-6-9-16-29(26)34(33)37(31)35;1-19(2)24-12-8-13-25(20(3)4)31(24)28-18-34-33-27-14-7-10-21-15-16-23-17-22-9-5-6-11-26(22)32(35(28)33)30(23)29(21)27;1-16(2)19-8-6-9-20(17(3)4)26(19)24-15-30-28-21-10-5-7-18-11-12-22-27(25(18)21)23(31(24)28)13-14-29-22;3*1-17-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)18(16)11-17;;;/h5-16,18-22H,1-4H3;5-13,15-20H,1-4H3;5-9,11-17H,1-4H3;3*2-8,10-11H,1H3;;;/q3*-1;3*-2;3*+3
InChIKeyVBPBHWUBIDYGDE-UHFFFAOYSA-N
MW2605.25 g/mol
LogP36.10
Rot. Bonds9

About CID 158417630

CID 158417630 (PubChem CID 158417630) has the molecular formula C144H116Ir3N13 and a molecular weight of 2605.25 g/mol.

Molecular Properties

Compound NameCID 158417630
PubChem CID158417630
Molecular FormulaC144H116Ir3N13
Molecular Weight2605.25 g/mol
Exact Mass2605.84
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-c1cnc2c3[c-]ccc4ccc5cc6ccccc6c(c5c43)n12.CC(C)c1cccc(C(C)C)c1-c1cnc2c3[c-]ccc4ccc5nccc(c5c43)n12.CC(C)c1cccc(C(C)C)c1-c1cnc2c3[c-]cccc3c3c4ccccc4c4ccccc4c3n12.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/C35H29N2.C33H27N2.C28H24N3.3C16H12N2.3Ir/c1-21(2)23-18-11-19-24(22(3)4)32(23)31-20-36-35-30-17-10-8-15-28(30)33-27-14-7-5-12-25(27)26-13-6-9-16-29(26)34(33)37(31)35;1-19(2)24-12-8-13-25(20(3)4)31(24)28-18-34-33-27-14-7-10-21-15-16-23-17-22-9-5-6-11-26(22)32(35(28)33)30(23)29(21)27;1-16(2)19-8-6-9-20(17(3)4)26(19)24-15-30-28-21-10-5-7-18-11-12-22-27(25(18)21)23(31(24)28)13-14-29-22;3*1-17-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)18(16)11-17;;;/h5-16,18-22H,1-4H3;5-13,15-20H,1-4H3;5-9,11-17H,1-4H3;3*2-8,10-11H,1H3;;;/q3*-1;3*-2;3*+3
InChIKeyVBPBHWUBIDYGDE-UHFFFAOYSA-N
XLogP36.10
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002605.25
LogP ≤ 536.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 158417630?
The IUPAC name of CID 158417630 (CID 158417630) is not available.
What is the SMILES notation for CID 158417630?
The canonical SMILES for CID 158417630 is CC(C)c1cccc(C(C)C)c1-c1cnc2c3[c-]ccc4ccc5cc6ccccc6c(c5c43)n12.CC(C)c1cccc(C(C)C)c1-c1cnc2c3[c-]ccc4ccc5nccc(c5c43)n12.CC(C)c1cccc(C(C)C)c1-c1cnc2c3[c-]cccc3c3c4ccccc4c4ccccc4c3n12.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.[Ir+3].[Ir+3].[Ir+3].
What is the InChIKey of CID 158417630?
The InChIKey is VBPBHWUBIDYGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N2.C33H27N2.C28H24N3.3C16H12N2.3Ir/c1-21(2)23-18-11-19-24(22(3)4)32(23)31-20-36-35-30-17-10-8-15-28(30)33-27-14-7-5-12-25(27)26-13-6-9-16-29(26)34(33)37(31)35;1-19(2)24-12-8-13-25(20(3)4)31(24)28-18-34-33-27-14-7-10-21-15-16-23-17-22-9-5-6-11-26(22)32(35(28)33)30(23)29(21)27;1-16(2)19-8-6-9-20(17(3)4)26(19)24-15-30-28-21-10-5-7-18-11-12-22-27(25(18)21)23(31(24)28)13-14-29-22;3*1-17-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)18(16)11-17;;;/h5-16,18-22H,1-4H3;5-13,15-20H,1-4H3;5-9,11-17H,1-4H3;3*2-8,10-11H,1H3;;;/q3*-1;3*-2;3*+3.
What are the key properties of CID 158417630?
CID 158417630 has a molecular weight of 2605.25 g/mol, XLogP of 36.10, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158417630 is sourced from PubChem (CID 158417630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).