CID 162083904

C171H146Ir4N10O4-8 — CID 162083904

IUPAC—

SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[2H]C([2H])(c1ccnc2c3[c-]cccc3c3ccc4c5ccc(C)nc5oc4c3c12)C(C)(C)C.[2H]C([2H])(c1ccnc2c3[c-]cccc3c3ccc4c5ccc(C)nc5oc4c3c12)C(C)(C)C.[2H]C([2H])(c1ccnc2c3[c-]cccc3c3ccc4c5ccc6ccccc6c5oc4c3c12)C(C)(C)C.[2H]C([2H])(c1ccnc2c3[c-]cccc3c3ccc4c5ccccc5oc4c3c12)C(C)(C)C.[Ir].[Ir].[Ir].[Ir]

InChIInChI=1S/C32H24NO.2C28H23N2O.C28H22NO.C16H18N.3C13H12N.4Ir/c1-32(2,3)18-20-16-17-33-29-24-11-7-6-10-22(24)23-14-15-26-25-13-12-19-8-4-5-9-21(19)30(25)34-31(26)28(23)27(20)29;2*1-16-9-10-22-21-12-11-19-18-7-5-6-8-20(18)25-23(24(19)26(21)31-27(22)30-16)17(13-14-29-25)15-28(2,3)4;1-28(2,3)16-17-14-15-29-26-21-10-5-4-8-18(21)20-12-13-22-19-9-6-7-11-23(19)30-27(22)25(20)24(17)26;1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;3*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;;;;/h4-10,12-17H,18H2,1-3H3;2*5-7,9-14H,15H2,1-4H3;4-9,11-15H,16H2,1-3H3;4-7,9-10,12H,11H2,1-3H3;3*3-6,8-9H,1-2H3;;;;/q8*-1;;;;/i18D2;2*15D2;16D2;11D2;3*1D3,2D3;;;;

InChIKeyCPVPGUUACYLBNL-QCHSTYTKSA-N

MW3202.15 g/mol

LogP45.50

Rot. Bonds15

About CID 162083904

CID 162083904 (PubChem CID 162083904) has the molecular formula C171H146Ir4N10O4-8 and a molecular weight of 3202.15 g/mol.

Molecular Properties

Compound Name	CID 162083904
PubChem CID	162083904
Molecular Formula	C171H146Ir4N10O4-8
Molecular Weight	3202.15 g/mol
Exact Mass	3203.18
IUPAC Name	—
SMILES	[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[2H]C([2H])(c1ccnc2c3[c-]cccc3c3ccc4c5ccc(C)nc5oc4c3c12)C(C)(C)C.[2H]C([2H])(c1ccnc2c3[c-]cccc3c3ccc4c5ccc(C)nc5oc4c3c12)C(C)(C)C.[2H]C([2H])(c1ccnc2c3[c-]cccc3c3ccc4c5ccc6ccccc6c5oc4c3c12)C(C)(C)C.[2H]C([2H])(c1ccnc2c3[c-]cccc3c3ccc4c5ccccc5oc4c3c12)C(C)(C)C.[Ir].[Ir].[Ir].[Ir]
InChI	InChI=1S/C32H24NO.2C28H23N2O.C28H22NO.C16H18N.3C13H12N.4Ir/c1-32(2,3)18-20-16-17-33-29-24-11-7-6-10-22(24)23-14-15-26-25-13-12-19-8-4-5-9-21(19)30(25)34-31(26)28(23)27(20)29;21-16-9-10-22-21-12-11-19-18-7-5-6-8-20(18)25-23(24(19)26(21)31-27(22)30-16)17(13-14-29-25)15-28(2,3)4;1-28(2,3)16-17-14-15-29-26-21-10-5-4-8-18(21)20-12-13-22-19-9-6-7-11-23(19)30-27(22)25(20)24(17)26;1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;31-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;;;;/h4-10,12-17H,18H2,1-3H3;25-7,9-14H,15H2,1-4H3;4-9,11-15H,16H2,1-3H3;4-7,9-10,12H,11H2,1-3H3;33-6,8-9H,1-2H3;;;;/q8-1;;;;/i18D2;215D2;16D2;11D2;3*1D3,2D3;;;;
InChIKey	CPVPGUUACYLBNL-QCHSTYTKSA-N
XLogP	45.50
TPSA	181.46 Å²
H-Bond Donors
H-Bond Acceptors	14
Rotatable Bonds	15
Heavy Atoms	189
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3202.15
LogP ≤ 5	45.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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 162083904?

The IUPAC name of CID 162083904 (CID 162083904) is not available.

What is the SMILES notation for CID 162083904?

The canonical SMILES for CID 162083904 is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[2H]C([2H])(c1ccnc2c3[c-]cccc3c3ccc4c5ccc(C)nc5oc4c3c12)C(C)(C)C.[2H]C([2H])(c1ccnc2c3[c-]cccc3c3ccc4c5ccc(C)nc5oc4c3c12)C(C)(C)C.[2H]C([2H])(c1ccnc2c3[c-]cccc3c3ccc4c5ccc6ccccc6c5oc4c3c12)C(C)(C)C.[2H]C([2H])(c1ccnc2c3[c-]cccc3c3ccc4c5ccccc5oc4c3c12)C(C)(C)C.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of CID 162083904?

The InChIKey is CPVPGUUACYLBNL-QCHSTYTKSA-N. The full InChI is InChI=1S/C32H24NO.2C28H23N2O.C28H22NO.C16H18N.3C13H12N.4Ir/c1-32(2,3)18-20-16-17-33-29-24-11-7-6-10-22(24)23-14-15-26-25-13-12-19-8-4-5-9-21(19)30(25)34-31(26)28(23)27(20)29;2*1-16-9-10-22-21-12-11-19-18-7-5-6-8-20(18)25-23(24(19)26(21)31-27(22)30-16)17(13-14-29-25)15-28(2,3)4;1-28(2,3)16-17-14-15-29-26-21-10-5-4-8-18(21)20-12-13-22-19-9-6-7-11-23(19)30-27(22)25(20)24(17)26;1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;3*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;;;;/h4-10,12-17H,18H2,1-3H3;2*5-7,9-14H,15H2,1-4H3;4-9,11-15H,16H2,1-3H3;4-7,9-10,12H,11H2,1-3H3;3*3-6,8-9H,1-2H3;;;;/q8*-1;;;;/i18D2;2*15D2;16D2;11D2;3*1D3,2D3;;;;.

What are the key properties of CID 162083904?

CID 162083904 has a molecular weight of 3202.15 g/mol, XLogP of 45.50, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162083904 is sourced from PubChem (CID 162083904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Structure

Quick Facts

FormulaC171H146Ir4N10O4-8

Weight3202.15

LogP45.50

TPSA181.46

SMILES

[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[2H]C([2H])(c1ccnc2c3[c-]cccc3c3ccc4c5ccc(C)nc5oc4c3c12)C(C)(C)C.[2H]C([2H])(c1ccnc2c3[c-]cccc3c3ccc4c5ccc(C)nc5oc4c3c12)C(C)(C)C.[2H]C([2H])(c1ccnc2c3[c-]cccc3c3ccc4c5ccc6ccccc6c5oc4c3c12)C(C)(C)C.[2H]C([2H])(c1ccnc2c3[c-]cccc3c3ccc4c5ccccc5oc4c3c12)C(C)(C)C.[Ir].[Ir].[Ir].[Ir]