CID 161467144

C156H120BF12Ir4N45SSi-20 — CID 161467144

IUPAC—
SMILESCN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.C[Si](C)(c1cccc(-n2c3[c-]cncc3c3cnccc32)n1)c1cc(C(F)(F)F)n[n-]1.Cc1cc(C)c(B(c2cccc(-n3c4[c-]cncc4c4cnccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.Cc1cc(C)c(N(c2cccc(-n3c4[c-]cncc4c4cnccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.FC(F)(F)c1cc(Sc2cccc(-n3c4[c-]cncc4c4cnccc43)n2)[n-]n1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C28H20BF3N6.C28H20F3N7.C21H15F3N6Si.C19H9F3N6S.4C15H14N5.4Ir/c1-16-11-17(2)27(18(3)12-16)29(25-13-23(36-37-25)28(30,31)32)24-5-4-6-26(35-24)38-21-7-9-33-14-19(21)20-15-34-10-8-22(20)38;1-16-11-17(2)27(18(3)12-16)38(26-13-23(35-36-26)28(29,30)31)25-6-4-5-24(34-25)37-21-7-9-32-14-19(21)20-15-33-10-8-22(20)37;1-31(2,20-10-17(28-29-20)21(22,23)24)19-5-3-4-18(27-19)30-15-6-8-25-11-13(15)14-12-26-9-7-16(14)30;20-19(21,22)15-8-18(27-26-15)29-17-3-1-2-16(25-17)28-13-4-6-23-9-11(13)12-10-24-7-5-14(12)28;4*1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;;;;/h2*4-7,9-15H,1-3H3;3-6,8-12H,1-2H3;1-4,6-10H;4*3-8,11-12H,1-2H3;;;;/q4*-2;4*-3;;;;
InChIKeyQCHWJRRTSZEZLN-UHFFFAOYSA-N
MW3692.80 g/mol
LogP25.53
Rot. Bonds22

About CID 161467144

CID 161467144 (PubChem CID 161467144) has the molecular formula C156H120BF12Ir4N45SSi-20 and a molecular weight of 3692.80 g/mol.

Molecular Properties

Compound NameCID 161467144
PubChem CID161467144
Molecular FormulaC156H120BF12Ir4N45SSi-20
Molecular Weight3692.80 g/mol
Exact Mass3693.88
IUPAC Name—
SMILESCN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.C[Si](C)(c1cccc(-n2c3[c-]cncc3c3cnccc32)n1)c1cc(C(F)(F)F)n[n-]1.Cc1cc(C)c(B(c2cccc(-n3c4[c-]cncc4c4cnccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.Cc1cc(C)c(N(c2cccc(-n3c4[c-]cncc4c4cnccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.FC(F)(F)c1cc(Sc2cccc(-n3c4[c-]cncc4c4cnccc43)n2)[n-]n1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C28H20BF3N6.C28H20F3N7.C21H15F3N6Si.C19H9F3N6S.4C15H14N5.4Ir/c1-16-11-17(2)27(18(3)12-16)29(25-13-23(36-37-25)28(30,31)32)24-5-4-6-26(35-24)38-21-7-9-33-14-19(21)20-15-34-10-8-22(20)38;1-16-11-17(2)27(18(3)12-16)38(26-13-23(35-36-26)28(29,30)31)25-6-4-5-24(34-25)37-21-7-9-32-14-19(21)20-15-33-10-8-22(20)37;1-31(2,20-10-17(28-29-20)21(22,23)24)19-5-3-4-18(27-19)30-15-6-8-25-11-13(15)14-12-26-9-7-16(14)30;20-19(21,22)15-8-18(27-26-15)29-17-3-1-2-16(25-17)28-13-4-6-23-9-11(13)12-10-24-7-5-14(12)28;4*1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;;;;/h2*4-7,9-15H,1-3H3;3-6,8-12H,1-2H3;1-4,6-10H;4*3-8,11-12H,1-2H3;;;;/q4*-2;4*-3;;;;
InChIKeyQCHWJRRTSZEZLN-UHFFFAOYSA-N
XLogP25.53
TPSA432.60 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds22
Heavy Atoms220
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003692.80
LogP ≤ 525.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161467144?
The IUPAC name of CID 161467144 (CID 161467144) is not available.
What is the SMILES notation for CID 161467144?
The canonical SMILES for CID 161467144 is CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.C[Si](C)(c1cccc(-n2c3[c-]cncc3c3cnccc32)n1)c1cc(C(F)(F)F)n[n-]1.Cc1cc(C)c(B(c2cccc(-n3c4[c-]cncc4c4cnccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.Cc1cc(C)c(N(c2cccc(-n3c4[c-]cncc4c4cnccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.FC(F)(F)c1cc(Sc2cccc(-n3c4[c-]cncc4c4cnccc43)n2)[n-]n1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 161467144?
The InChIKey is QCHWJRRTSZEZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BF3N6.C28H20F3N7.C21H15F3N6Si.C19H9F3N6S.4C15H14N5.4Ir/c1-16-11-17(2)27(18(3)12-16)29(25-13-23(36-37-25)28(30,31)32)24-5-4-6-26(35-24)38-21-7-9-33-14-19(21)20-15-34-10-8-22(20)38;1-16-11-17(2)27(18(3)12-16)38(26-13-23(35-36-26)28(29,30)31)25-6-4-5-24(34-25)37-21-7-9-32-14-19(21)20-15-33-10-8-22(20)37;1-31(2,20-10-17(28-29-20)21(22,23)24)19-5-3-4-18(27-19)30-15-6-8-25-11-13(15)14-12-26-9-7-16(14)30;20-19(21,22)15-8-18(27-26-15)29-17-3-1-2-16(25-17)28-13-4-6-23-9-11(13)12-10-24-7-5-14(12)28;4*1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;;;;/h2*4-7,9-15H,1-3H3;3-6,8-12H,1-2H3;1-4,6-10H;4*3-8,11-12H,1-2H3;;;;/q4*-2;4*-3;;;;.
What are the key properties of CID 161467144?
CID 161467144 has a molecular weight of 3692.80 g/mol, XLogP of 25.53, 22 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161467144 is sourced from PubChem (CID 161467144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).