CID 159121163

C126H105F7Ir2N15Pt-3 — CID 159121163

IUPAC—
SMILESCc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[C-]#[N+]c1c(F)c[c-]c(-c2cccc(C(C)(C)c3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)n2)c1F.[Ir].[Ir].[Pt+2].[c-]1ccccc1-c1ccc2ccccc2n1.c1ccc(-n2cc(C34CC5CC(CC(C5)C3)C4)c3cc(C45CC6CC(CC(C6)C4)C5)ccc32)cc1.c1ccc2c(c1)ccn2-c1cc(-n2ccc3ccccc32)cc(-n2ccc3ccccc32)c1
InChIInChI=1S/C34H39N.C30H21N3.C26H22F2N6.C15H10N.C12H8F2N.C9H5F3N3.2Ir.Pt/c1-2-4-29(5-3-1)35-21-31(34-18-25-11-26(19-34)13-27(12-25)20-34)30-14-28(6-7-32(30)35)33-15-22-8-23(16-33)10-24(9-22)17-33;1-4-10-28-22(7-1)13-16-31(28)25-19-26(32-17-14-23-8-2-5-11-29(23)32)21-27(20-25)33-18-15-24-9-3-6-12-30(24)33;1-25(2,3)24-30-15-34(33-24)21-12-8-11-20(32-21)26(4,5)19-10-7-9-18(31-19)16-13-14-17(27)23(29-6)22(16)28;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;/h1-7,14,21-27H,8-13,15-20H2;1-21H;7-12,14H,1-5H3;1-6,8-11H;2,4-7H,1H3;1-5H;;;/q;;-2;3*-1;;;+2
InChIKeyYPYZZWJGVQFLPV-UHFFFAOYSA-N
MW2541.83 g/mol
LogP30.81
Rot. Bonds13

About CID 159121163

CID 159121163 (PubChem CID 159121163) has the molecular formula C126H105F7Ir2N15Pt-3 and a molecular weight of 2541.83 g/mol.

Molecular Properties

Compound NameCID 159121163
PubChem CID159121163
Molecular FormulaC126H105F7Ir2N15Pt-3
Molecular Weight2541.83 g/mol
Exact Mass2541.75
IUPAC Name—
SMILESCc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[C-]#[N+]c1c(F)c[c-]c(-c2cccc(C(C)(C)c3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)n2)c1F.[Ir].[Ir].[Pt+2].[c-]1ccccc1-c1ccc2ccccc2n1.c1ccc(-n2cc(C34CC5CC(CC(C5)C3)C4)c3cc(C45CC6CC(CC(C6)C4)C5)ccc32)cc1.c1ccc2c(c1)ccn2-c1cc(-n2ccc3ccccc32)cc(-n2ccc3ccccc32)c1
InChIInChI=1S/C34H39N.C30H21N3.C26H22F2N6.C15H10N.C12H8F2N.C9H5F3N3.2Ir.Pt/c1-2-4-29(5-3-1)35-21-31(34-18-25-11-26(19-34)13-27(12-25)20-34)30-14-28(6-7-32(30)35)33-15-22-8-23(16-33)10-24(9-22)17-33;1-4-10-28-22(7-1)13-16-31(28)25-19-26(32-17-14-23-8-2-5-11-29(23)32)21-27(20-25)33-18-15-24-9-3-6-12-30(24)33;1-25(2,3)24-30-15-34(33-24)21-12-8-11-20(32-21)26(4,5)19-10-7-9-18(31-19)16-13-14-17(27)23(29-6)22(16)28;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;/h1-7,14,21-27H,8-13,15-20H2;1-21H;7-12,14H,1-5H3;1-6,8-11H;2,4-7H,1H3;1-5H;;;/q;;-2;3*-1;;;+2
InChIKeyYPYZZWJGVQFLPV-UHFFFAOYSA-N
XLogP30.81
TPSA146.23 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002541.83
LogP ≤ 530.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159121163?
The IUPAC name of CID 159121163 (CID 159121163) is not available.
What is the SMILES notation for CID 159121163?
The canonical SMILES for CID 159121163 is Cc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[C-]#[N+]c1c(F)c[c-]c(-c2cccc(C(C)(C)c3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)n2)c1F.[Ir].[Ir].[Pt+2].[c-]1ccccc1-c1ccc2ccccc2n1.c1ccc(-n2cc(C34CC5CC(CC(C5)C3)C4)c3cc(C45CC6CC(CC(C6)C4)C5)ccc32)cc1.c1ccc2c(c1)ccn2-c1cc(-n2ccc3ccccc32)cc(-n2ccc3ccccc32)c1.
What is the InChIKey of CID 159121163?
The InChIKey is YPYZZWJGVQFLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N.C30H21N3.C26H22F2N6.C15H10N.C12H8F2N.C9H5F3N3.2Ir.Pt/c1-2-4-29(5-3-1)35-21-31(34-18-25-11-26(19-34)13-27(12-25)20-34)30-14-28(6-7-32(30)35)33-15-22-8-23(16-33)10-24(9-22)17-33;1-4-10-28-22(7-1)13-16-31(28)25-19-26(32-17-14-23-8-2-5-11-29(23)32)21-27(20-25)33-18-15-24-9-3-6-12-30(24)33;1-25(2,3)24-30-15-34(33-24)21-12-8-11-20(32-21)26(4,5)19-10-7-9-18(31-19)16-13-14-17(27)23(29-6)22(16)28;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;/h1-7,14,21-27H,8-13,15-20H2;1-21H;7-12,14H,1-5H3;1-6,8-11H;2,4-7H,1H3;1-5H;;;/q;;-2;3*-1;;;+2.
What are the key properties of CID 159121163?
CID 159121163 has a molecular weight of 2541.83 g/mol, XLogP of 30.81, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159121163 is sourced from PubChem (CID 159121163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).