CID 169015452

C44H43IrN3-2 — CID 169015452

IUPAC—
SMILESCC(C)(C)c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1.CC(C)(C)c1c[c-]c2c3nccc4ccc5c6ccccc6n(c2c1)c5c43.[Ir]
InChIInChI=1S/C25H19N2.C19H24N.Ir/c1-25(2,3)16-9-11-19-21(14-16)27-20-7-5-4-6-17(20)18-10-8-15-12-13-26-23(19)22(15)24(18)27;1-18(2,3)15-9-7-14(8-10-15)17-12-11-16(13-20-17)19(4,5)6;/h4-10,12-14H,1-3H3;7,9-13H,1-6H3;/q2*-1;
InChIKeyFXPRTHCXQBJYSB-UHFFFAOYSA-N
MW806.07 g/mol
LogP11.62
Rot. Bonds1

About CID 169015452

CID 169015452 (PubChem CID 169015452) has the molecular formula C44H43IrN3-2 and a molecular weight of 806.07 g/mol.

Molecular Properties

Compound NameCID 169015452
PubChem CID169015452
Molecular FormulaC44H43IrN3-2
Molecular Weight806.07 g/mol
Exact Mass806.31
IUPAC Name—
SMILESCC(C)(C)c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1.CC(C)(C)c1c[c-]c2c3nccc4ccc5c6ccccc6n(c2c1)c5c43.[Ir]
InChIInChI=1S/C25H19N2.C19H24N.Ir/c1-25(2,3)16-9-11-19-21(14-16)27-20-7-5-4-6-17(20)18-10-8-15-12-13-26-23(19)22(15)24(18)27;1-18(2,3)15-9-7-14(8-10-15)17-12-11-16(13-20-17)19(4,5)6;/h4-10,12-14H,1-3H3;7,9-13H,1-6H3;/q2*-1;
InChIKeyFXPRTHCXQBJYSB-UHFFFAOYSA-N
XLogP11.62
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.07
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

18-tert-butyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaene
CID 169015236
5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;9-(3-cyano-6-pyridin-2-yl-7H-dibenzofuran-7-id-4-yl)carbazole-2-carbonitrile;iridium
CID 168794153
5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 167357599
5-(4-tert-butyl-2-pyridinyl)-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaene
CID 168733977
8,10,13,15-tetrazaoctacyclo[13.12.3.02,7.08,28.09,14.016,21.022,30.025,29]triaconta-1(28),2,4,6,9,11,13,16,18,20,22(30),23,25(29),26-tetradecaene
CID 163440225
6-tert-butyl-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18,20,22,25,27,29-pentadecaene
CID 176726906
CID 169309459
CID 169309459
5-tert-butyl-20,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
CID 170233310
6-tert-butyl-24-propan-2-yl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170232972
2-(4-tert-butylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)pyridine;iridium
CID 153419838
CID 162452766
CID 162452766
19-chloro-1,14-diazahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 170684922

Frequently Asked Questions

What is the IUPAC name of CID 169015452?
The IUPAC name of CID 169015452 (CID 169015452) is not available.
What is the SMILES notation for CID 169015452?
The canonical SMILES for CID 169015452 is CC(C)(C)c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1.CC(C)(C)c1c[c-]c2c3nccc4ccc5c6ccccc6n(c2c1)c5c43.[Ir].
What is the InChIKey of CID 169015452?
The InChIKey is FXPRTHCXQBJYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N2.C19H24N.Ir/c1-25(2,3)16-9-11-19-21(14-16)27-20-7-5-4-6-17(20)18-10-8-15-12-13-26-23(19)22(15)24(18)27;1-18(2,3)15-9-7-14(8-10-15)17-12-11-16(13-20-17)19(4,5)6;/h4-10,12-14H,1-3H3;7,9-13H,1-6H3;/q2*-1;.
What are the key properties of CID 169015452?
CID 169015452 has a molecular weight of 806.07 g/mol, XLogP of 11.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169015452 is sourced from PubChem (CID 169015452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).