CID 158921816

C117H101IrN11O-2 — CID 158921816

IUPAC—

SMILESCCC(C)COc1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1.CCC(C)Cc1cc(-n2c3ccccc3c3ncccc32)cc(-n2c3ccccc3c3ncccc32)c1.CCC(C)Cc1cccc(-n2c3ccccc3c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc32)c1.Cc1cc2c3cccc(-c4ccccc4)c3c3ncc[c-]c3n2n1.[Ir]

InChIInChI=1S/C41H34N2.C33H28N4.C22H25N2O.C21H14N3.Ir/c1-3-28(2)24-29-12-10-14-32(25-29)42-40-21-9-6-18-36(40)37-27-31(22-23-41(37)42)30-13-11-15-33(26-30)43-38-19-7-4-16-34(38)35-17-5-8-20-39(35)43;1-3-22(2)18-23-19-24(36-28-12-6-4-10-26(28)32-30(36)14-8-16-34-32)21-25(20-23)37-29-13-7-5-11-27(29)33-31(37)15-9-17-35-33;1-5-16(2)15-25-21-13-11-19(12-14-21)22-17(3)23-24(18(22)4)20-9-7-6-8-10-20;1-14-13-19-17-10-5-9-16(15-7-3-2-4-8-15)20(17)21-18(24(19)23-14)11-6-12-22-21;/h4-23,25-28H,3,24H2,1-2H3;4-17,19-22H,3,18H2,1-2H3;6-9,11-14,16H,5,15H2,1-4H3;2-10,12-13H,1H3;/q;;2*-1;

InChIKeyFICIZODGFNAGLO-UHFFFAOYSA-N

MW1869.39 g/mol

LogP29.59

Rot. Bonds18

About CID 158921816

CID 158921816 (PubChem CID 158921816) has the molecular formula C117H101IrN11O-2 and a molecular weight of 1869.39 g/mol.

Molecular Properties

Compound Name	CID 158921816
PubChem CID	158921816
Molecular Formula	C117H101IrN11O-2
Molecular Weight	1869.39 g/mol
Exact Mass	1868.78
IUPAC Name	—
SMILES	CCC(C)COc1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1.CCC(C)Cc1cc(-n2c3ccccc3c3ncccc32)cc(-n2c3ccccc3c3ncccc32)c1.CCC(C)Cc1cccc(-n2c3ccccc3c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc32)c1.Cc1cc2c3cccc(-c4ccccc4)c3c3ncc[c-]c3n2n1.[Ir]
InChI	InChI=1S/C41H34N2.C33H28N4.C22H25N2O.C21H14N3.Ir/c1-3-28(2)24-29-12-10-14-32(25-29)42-40-21-9-6-18-36(40)37-27-31(22-23-41(37)42)30-13-11-15-33(26-30)43-38-19-7-4-16-34(38)35-17-5-8-20-39(35)43;1-3-22(2)18-23-19-24(36-28-12-6-4-10-26(28)32-30(36)14-8-16-34-32)21-25(20-23)37-29-13-7-5-11-27(29)33-31(37)15-9-17-35-33;1-5-16(2)15-25-21-13-11-19(12-14-21)22-17(3)23-24(18(22)4)20-9-7-6-8-10-20;1-14-13-19-17-10-5-9-16(15-7-3-2-4-8-15)20(17)21-18(24(19)23-14)11-6-12-22-21;/h4-23,25-28H,3,24H2,1-2H3;4-17,19-22H,3,18H2,1-2H3;6-9,11-14,16H,5,15H2,1-4H3;2-10,12-13H,1H3;/q;;2*-1;
InChIKey	FICIZODGFNAGLO-UHFFFAOYSA-N
XLogP	29.59
TPSA	102.74 Å²
H-Bond Donors
H-Bond Acceptors	12
Rotatable Bonds	18
Heavy Atoms	130
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1869.39
LogP ≤ 5	29.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158921816?

The IUPAC name of CID 158921816 (CID 158921816) is not available.

What is the SMILES notation for CID 158921816?

The canonical SMILES for CID 158921816 is CCC(C)COc1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1.CCC(C)Cc1cc(-n2c3ccccc3c3ncccc32)cc(-n2c3ccccc3c3ncccc32)c1.CCC(C)Cc1cccc(-n2c3ccccc3c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc32)c1.Cc1cc2c3cccc(-c4ccccc4)c3c3ncc[c-]c3n2n1.[Ir].

What is the InChIKey of CID 158921816?

The InChIKey is FICIZODGFNAGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N2.C33H28N4.C22H25N2O.C21H14N3.Ir/c1-3-28(2)24-29-12-10-14-32(25-29)42-40-21-9-6-18-36(40)37-27-31(22-23-41(37)42)30-13-11-15-33(26-30)43-38-19-7-4-16-34(38)35-17-5-8-20-39(35)43;1-3-22(2)18-23-19-24(36-28-12-6-4-10-26(28)32-30(36)14-8-16-34-32)21-25(20-23)37-29-13-7-5-11-27(29)33-31(37)15-9-17-35-33;1-5-16(2)15-25-21-13-11-19(12-14-21)22-17(3)23-24(18(22)4)20-9-7-6-8-10-20;1-14-13-19-17-10-5-9-16(15-7-3-2-4-8-15)20(17)21-18(24(19)23-14)11-6-12-22-21;/h4-23,25-28H,3,24H2,1-2H3;4-17,19-22H,3,18H2,1-2H3;6-9,11-14,16H,5,15H2,1-4H3;2-10,12-13H,1H3;/q;;2*-1;.

What are the key properties of CID 158921816?

CID 158921816 has a molecular weight of 1869.39 g/mol, XLogP of 29.59, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158921816 is sourced from PubChem (CID 158921816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).