CID 158331825

C107H101Ir5N10-5 — CID 158331825

IUPAC—
SMILESCC(C)(C)Cc1ccc2c(c1)c1ccc[c-]c1c1nc3ccccc3n21.CC(C)(C)c1c[c-]c2c(c1)c1cc(C(C)(C)C)ccc1n1ccnc21.CC(C)c1cn2c3ccccc3c3ccc[c-]c3c2n1.Cc1ccc2c(c1)c1ccc[c-]c1c1nc(CC(C)(C)C)cn21.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nccn1c1ccc(C3CCCCC3)cc21
InChIInChI=1S/C24H21N2.C23H25N2.C21H19N2.C21H21N2.C18H15N2.5Ir/c1-24(2,3)15-16-12-13-21-19(14-16)17-8-4-5-9-18(17)23-25-20-10-6-7-11-22(20)26(21)23;1-22(2,3)15-7-9-17-18(13-15)19-14-16(23(4,5)6)8-10-20(19)25-12-11-24-21(17)25;1-2-6-15(7-3-1)16-10-11-20-19(14-16)17-8-4-5-9-18(17)21-22-12-13-23(20)21;1-14-9-10-19-18(11-14)16-7-5-6-8-17(16)20-22-15(13-23(19)20)12-21(2,3)4;1-12(2)16-11-20-17-10-6-5-8-14(17)13-7-3-4-9-15(13)18(20)19-16;;;;;/h4-8,10-14H,15H2,1-3H3;7-8,10-14H,1-6H3;4-5,8,10-15H,1-3,6-7H2;5-7,9-11,13H,12H2,1-4H3;3-8,10-12H,1-2H3;;;;;/q5*-1;;;;;
InChIKeyUESGMVPXNRXUGY-UHFFFAOYSA-N
MW2488.14 g/mol
LogP27.60
Rot. Bonds4

About CID 158331825

CID 158331825 (PubChem CID 158331825) has the molecular formula C107H101Ir5N10-5 and a molecular weight of 2488.14 g/mol.

Molecular Properties

Compound NameCID 158331825
PubChem CID158331825
Molecular FormulaC107H101Ir5N10-5
Molecular Weight2488.14 g/mol
Exact Mass2490.64
IUPAC Name—
SMILESCC(C)(C)Cc1ccc2c(c1)c1ccc[c-]c1c1nc3ccccc3n21.CC(C)(C)c1c[c-]c2c(c1)c1cc(C(C)(C)C)ccc1n1ccnc21.CC(C)c1cn2c3ccccc3c3ccc[c-]c3c2n1.Cc1ccc2c(c1)c1ccc[c-]c1c1nc(CC(C)(C)C)cn21.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nccn1c1ccc(C3CCCCC3)cc21
InChIInChI=1S/C24H21N2.C23H25N2.C21H19N2.C21H21N2.C18H15N2.5Ir/c1-24(2,3)15-16-12-13-21-19(14-16)17-8-4-5-9-18(17)23-25-20-10-6-7-11-22(20)26(21)23;1-22(2,3)15-7-9-17-18(13-15)19-14-16(23(4,5)6)8-10-20(19)25-12-11-24-21(17)25;1-2-6-15(7-3-1)16-10-11-20-19(14-16)17-8-4-5-9-18(17)21-22-12-13-23(20)21;1-14-9-10-19-18(11-14)16-7-5-6-8-17(16)20-22-15(13-23(19)20)12-21(2,3)4;1-12(2)16-11-20-17-10-6-5-8-14(17)13-7-3-4-9-15(13)18(20)19-16;;;;;/h4-8,10-14H,15H2,1-3H3;7-8,10-14H,1-6H3;4-5,8,10-15H,1-3,6-7H2;5-7,9-11,13H,12H2,1-4H3;3-8,10-12H,1-2H3;;;;;/q5*-1;;;;;
InChIKeyUESGMVPXNRXUGY-UHFFFAOYSA-N
XLogP27.60
TPSA86.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002488.14
LogP ≤ 527.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 158331825?
The IUPAC name of CID 158331825 (CID 158331825) is not available.
What is the SMILES notation for CID 158331825?
The canonical SMILES for CID 158331825 is CC(C)(C)Cc1ccc2c(c1)c1ccc[c-]c1c1nc3ccccc3n21.CC(C)(C)c1c[c-]c2c(c1)c1cc(C(C)(C)C)ccc1n1ccnc21.CC(C)c1cn2c3ccccc3c3ccc[c-]c3c2n1.Cc1ccc2c(c1)c1ccc[c-]c1c1nc(CC(C)(C)C)cn21.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nccn1c1ccc(C3CCCCC3)cc21.
What is the InChIKey of CID 158331825?
The InChIKey is UESGMVPXNRXUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N2.C23H25N2.C21H19N2.C21H21N2.C18H15N2.5Ir/c1-24(2,3)15-16-12-13-21-19(14-16)17-8-4-5-9-18(17)23-25-20-10-6-7-11-22(20)26(21)23;1-22(2,3)15-7-9-17-18(13-15)19-14-16(23(4,5)6)8-10-20(19)25-12-11-24-21(17)25;1-2-6-15(7-3-1)16-10-11-20-19(14-16)17-8-4-5-9-18(17)21-22-12-13-23(20)21;1-14-9-10-19-18(11-14)16-7-5-6-8-17(16)20-22-15(13-23(19)20)12-21(2,3)4;1-12(2)16-11-20-17-10-6-5-8-14(17)13-7-3-4-9-15(13)18(20)19-16;;;;;/h4-8,10-14H,15H2,1-3H3;7-8,10-14H,1-6H3;4-5,8,10-15H,1-3,6-7H2;5-7,9-11,13H,12H2,1-4H3;3-8,10-12H,1-2H3;;;;;/q5*-1;;;;;.
What are the key properties of CID 158331825?
CID 158331825 has a molecular weight of 2488.14 g/mol, XLogP of 27.60, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158331825 is sourced from PubChem (CID 158331825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).