CID 159253111

C173H137F2Ir3N10O2Pt3-3 — CID 159253111

IUPAC—
SMILESCC(C)(C)c1c[c-]c(-c2cccc(C3(c4cccc(-c5[c-]cc(C(C)(C)C)cc5)n4)c4ccccc4-c4ccccc43)n2)cc1.CC(C)(C)c1cc(N(c2[c-]c(-c3ccccn3)ccc2)c2cccc(-c3[c-]cccc3)n2)cc(C(C)(C)C)c1.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.Fc1ccc(-c2[c-]cccc2)nc1.O=C(C=C(O)c1ccccc1)c1ccccc1.[Ir].[Ir].[Ir].[Pt+2].[Pt+2].[Pt+2].[c-]1c(Cc2[c-]c(-c3ccccn3)c3ccccc3c2)cc2ccccc2c1-c1ccccn1.[c-]1ccc2cc3ccccc3cc2c1-c1ccccn1
InChIInChI=1S/C43H38N2.C36H35N3.C31H20N2.C19H12N.C18H13FN.C15H12O2.C11H7FN.3Ir.3Pt/c1-41(2,3)31-25-21-29(22-26-31)37-17-11-19-39(44-37)43(35-15-9-7-13-33(35)34-14-8-10-16-36(34)43)40-20-12-18-38(45-40)30-23-27-32(28-24-30)42(4,5)6;1-35(2,3)28-23-29(36(4,5)6)25-31(24-28)39(30-17-12-16-27(22-30)32-18-10-11-21-37-32)34-20-13-19-33(38-34)26-14-8-7-9-15-26;1-3-11-26-24(9-1)18-22(20-28(26)30-13-5-7-15-32-30)17-23-19-25-10-2-4-12-27(25)29(21-23)31-14-6-8-16-33-31;1-2-7-15-13-18-16(12-14(15)6-1)8-5-9-17(18)19-10-3-4-11-20-19;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;12-10-6-7-11(13-8-10)9-4-2-1-3-5-9;;;;;;/h7-21,23,25-28H,1-6H3;7-14,16-21,23-25H,1-6H3;1-16,18-19H,17H2;1-8,10-13H;3-5,7-10H,1-2H3;1-11,16H;1-4,6-8H;;;;;;/q3*-2;2*-1;;-1;;;;3*+2
InChIKeyBLMCVBHMQRBIPZ-UHFFFAOYSA-N
MW3587.95 g/mol
LogP42.63
Rot. Bonds18

About CID 159253111

CID 159253111 (PubChem CID 159253111) has the molecular formula C173H137F2Ir3N10O2Pt3-3 and a molecular weight of 3587.95 g/mol.

Molecular Properties

Compound NameCID 159253111
PubChem CID159253111
Molecular FormulaC173H137F2Ir3N10O2Pt3-3
Molecular Weight3587.95 g/mol
Exact Mass3587.87
IUPAC Name—
SMILESCC(C)(C)c1c[c-]c(-c2cccc(C3(c4cccc(-c5[c-]cc(C(C)(C)C)cc5)n4)c4ccccc4-c4ccccc43)n2)cc1.CC(C)(C)c1cc(N(c2[c-]c(-c3ccccn3)ccc2)c2cccc(-c3[c-]cccc3)n2)cc(C(C)(C)C)c1.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.Fc1ccc(-c2[c-]cccc2)nc1.O=C(C=C(O)c1ccccc1)c1ccccc1.[Ir].[Ir].[Ir].[Pt+2].[Pt+2].[Pt+2].[c-]1c(Cc2[c-]c(-c3ccccn3)c3ccccc3c2)cc2ccccc2c1-c1ccccn1.[c-]1ccc2cc3ccccc3cc2c1-c1ccccn1
InChIInChI=1S/C43H38N2.C36H35N3.C31H20N2.C19H12N.C18H13FN.C15H12O2.C11H7FN.3Ir.3Pt/c1-41(2,3)31-25-21-29(22-26-31)37-17-11-19-39(44-37)43(35-15-9-7-13-33(35)34-14-8-10-16-36(34)43)40-20-12-18-38(45-40)30-23-27-32(28-24-30)42(4,5)6;1-35(2,3)28-23-29(36(4,5)6)25-31(24-28)39(30-17-12-16-27(22-30)32-18-10-11-21-37-32)34-20-13-19-33(38-34)26-14-8-7-9-15-26;1-3-11-26-24(9-1)18-22(20-28(26)30-13-5-7-15-32-30)17-23-19-25-10-2-4-12-27(25)29(21-23)31-14-6-8-16-33-31;1-2-7-15-13-18-16(12-14(15)6-1)8-5-9-17(18)19-10-3-4-11-20-19;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;12-10-6-7-11(13-8-10)9-4-2-1-3-5-9;;;;;;/h7-21,23,25-28H,1-6H3;7-14,16-21,23-25H,1-6H3;1-16,18-19H,17H2;1-8,10-13H;3-5,7-10H,1-2H3;1-11,16H;1-4,6-8H;;;;;;/q3*-2;2*-1;;-1;;;;3*+2
InChIKeyBLMCVBHMQRBIPZ-UHFFFAOYSA-N
XLogP42.63
TPSA156.55 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003587.95
LogP ≤ 542.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159253111?
The IUPAC name of CID 159253111 (CID 159253111) is not available.
What is the SMILES notation for CID 159253111?
The canonical SMILES for CID 159253111 is CC(C)(C)c1c[c-]c(-c2cccc(C3(c4cccc(-c5[c-]cc(C(C)(C)C)cc5)n4)c4ccccc4-c4ccccc43)n2)cc1.CC(C)(C)c1cc(N(c2[c-]c(-c3ccccn3)ccc2)c2cccc(-c3[c-]cccc3)n2)cc(C(C)(C)C)c1.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.Fc1ccc(-c2[c-]cccc2)nc1.O=C(C=C(O)c1ccccc1)c1ccccc1.[Ir].[Ir].[Ir].[Pt+2].[Pt+2].[Pt+2].[c-]1c(Cc2[c-]c(-c3ccccn3)c3ccccc3c2)cc2ccccc2c1-c1ccccn1.[c-]1ccc2cc3ccccc3cc2c1-c1ccccn1.
What is the InChIKey of CID 159253111?
The InChIKey is BLMCVBHMQRBIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N2.C36H35N3.C31H20N2.C19H12N.C18H13FN.C15H12O2.C11H7FN.3Ir.3Pt/c1-41(2,3)31-25-21-29(22-26-31)37-17-11-19-39(44-37)43(35-15-9-7-13-33(35)34-14-8-10-16-36(34)43)40-20-12-18-38(45-40)30-23-27-32(28-24-30)42(4,5)6;1-35(2,3)28-23-29(36(4,5)6)25-31(24-28)39(30-17-12-16-27(22-30)32-18-10-11-21-37-32)34-20-13-19-33(38-34)26-14-8-7-9-15-26;1-3-11-26-24(9-1)18-22(20-28(26)30-13-5-7-15-32-30)17-23-19-25-10-2-4-12-27(25)29(21-23)31-14-6-8-16-33-31;1-2-7-15-13-18-16(12-14(15)6-1)8-5-9-17(18)19-10-3-4-11-20-19;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;12-10-6-7-11(13-8-10)9-4-2-1-3-5-9;;;;;;/h7-21,23,25-28H,1-6H3;7-14,16-21,23-25H,1-6H3;1-16,18-19H,17H2;1-8,10-13H;3-5,7-10H,1-2H3;1-11,16H;1-4,6-8H;;;;;;/q3*-2;2*-1;;-1;;;;3*+2.
What are the key properties of CID 159253111?
CID 159253111 has a molecular weight of 3587.95 g/mol, XLogP of 42.63, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159253111 is sourced from PubChem (CID 159253111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).