CID 157402914

C162H123BF30Ir4N38OSi-20 — CID 157402914

IUPAC—
SMILESCN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.Cc1cc(C)c(B(c2cccc(-n3c4[c-]cc(C(F)(F)F)cc4c4cc(C)ccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.Cc1ccc2c(c1)c1cc(C(F)(F)F)c[c-]c1n2-c1cccc(C(C)(C)c2cc(C#N)n[n-]2)n1.Cc1ccc2c(c1)c1cc(C(F)(F)F)c[c-]c1n2-c1cccc(Oc2cc(C#N)n[n-]2)n1.Cc1ccc2c(c1)c1cc(C(F)(F)F)c[c-]c1n2-c1cccc([Si](C)(C)c2cc(C(F)(F)F)n[n-]2)n1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C32H23BF6N4.C26H18F3N5.C25H18F6N4Si.C23H12F3N5O.2C15H14F3N4.2C13H12F3N6.4Ir/c1-17-8-10-24-22(14-17)23-15-21(31(34,35)36)9-11-25(23)43(24)29-7-5-6-27(40-29)33(28-16-26(41-42-28)32(37,38)39)30-19(3)12-18(2)13-20(30)4;1-15-7-9-20-18(11-15)19-12-16(26(27,28)29)8-10-21(19)34(20)24-6-4-5-22(31-24)25(2,3)23-13-17(14-30)32-33-23;1-14-7-9-18-16(11-14)17-12-15(24(26,27)28)8-10-19(17)35(18)21-5-4-6-22(32-21)36(2,3)23-13-20(33-34-23)25(29,30)31;1-13-5-7-18-16(9-13)17-10-14(23(24,25)26)6-8-19(17)31(18)20-3-2-4-21(28-20)32-22-11-15(12-27)29-30-22;2*1-19-3-5-21(10-19)13-7-12(15(16,17)18)8-14(9-13)22-6-4-20(2)11-22;2*1-19-8-21(6-17-19)11-3-10(13(14,15)16)4-12(5-11)22-7-18-20(2)9-22;;;;/h5-10,12-16H,1-4H3;4-9,11-13H,1-3H3;4-9,11-13H,1-3H3;2-7,9-11H,1H3;2*3-8,10-11H,1-2H3;2*3-4,6-9H,1-2H3;;;;/q4*-2;4*-3;;;;
InChIKeySKHQCHITRCILAN-UHFFFAOYSA-N
MW3995.74 g/mol
LogP33.44
Rot. Bonds21

About CID 157402914

CID 157402914 (PubChem CID 157402914) has the molecular formula C162H123BF30Ir4N38OSi-20 and a molecular weight of 3995.74 g/mol.

Molecular Properties

Compound NameCID 157402914
PubChem CID157402914
Molecular FormulaC162H123BF30Ir4N38OSi-20
Molecular Weight3995.74 g/mol
Exact Mass3996.88
IUPAC Name—
SMILESCN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.Cc1cc(C)c(B(c2cccc(-n3c4[c-]cc(C(F)(F)F)cc4c4cc(C)ccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.Cc1ccc2c(c1)c1cc(C(F)(F)F)c[c-]c1n2-c1cccc(C(C)(C)c2cc(C#N)n[n-]2)n1.Cc1ccc2c(c1)c1cc(C(F)(F)F)c[c-]c1n2-c1cccc(Oc2cc(C#N)n[n-]2)n1.Cc1ccc2c(c1)c1cc(C(F)(F)F)c[c-]c1n2-c1cccc([Si](C)(C)c2cc(C(F)(F)F)n[n-]2)n1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C32H23BF6N4.C26H18F3N5.C25H18F6N4Si.C23H12F3N5O.2C15H14F3N4.2C13H12F3N6.4Ir/c1-17-8-10-24-22(14-17)23-15-21(31(34,35)36)9-11-25(23)43(24)29-7-5-6-27(40-29)33(28-16-26(41-42-28)32(37,38)39)30-19(3)12-18(2)13-20(30)4;1-15-7-9-20-18(11-15)19-12-16(26(27,28)29)8-10-21(19)34(20)24-6-4-5-22(31-24)25(2,3)23-13-17(14-30)32-33-23;1-14-7-9-18-16(11-14)17-12-15(24(26,27)28)8-10-19(17)35(18)21-5-4-6-22(32-21)36(2,3)23-13-20(33-34-23)25(29,30)31;1-13-5-7-18-16(9-13)17-10-14(23(24,25)26)6-8-19(17)31(18)20-3-2-4-21(28-20)32-22-11-15(12-27)29-30-22;2*1-19-3-5-21(10-19)13-7-12(15(16,17)18)8-14(9-13)22-6-4-20(2)11-22;2*1-19-8-21(6-17-19)11-3-10(13(14,15)16)4-12(5-11)22-7-18-20(2)9-22;;;;/h5-10,12-16H,1-4H3;4-9,11-13H,1-3H3;4-9,11-13H,1-3H3;2-7,9-11H,1H3;2*3-8,10-11H,1-2H3;2*3-4,6-9H,1-2H3;;;;/q4*-2;4*-3;;;;
InChIKeySKHQCHITRCILAN-UHFFFAOYSA-N
XLogP33.44
TPSA337.33 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds21
Heavy Atoms237
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003995.74
LogP ≤ 533.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

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Frequently Asked Questions

What is the IUPAC name of CID 157402914?
The IUPAC name of CID 157402914 (CID 157402914) is not available.
What is the SMILES notation for CID 157402914?
The canonical SMILES for CID 157402914 is CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.Cc1cc(C)c(B(c2cccc(-n3c4[c-]cc(C(F)(F)F)cc4c4cc(C)ccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.Cc1ccc2c(c1)c1cc(C(F)(F)F)c[c-]c1n2-c1cccc(C(C)(C)c2cc(C#N)n[n-]2)n1.Cc1ccc2c(c1)c1cc(C(F)(F)F)c[c-]c1n2-c1cccc(Oc2cc(C#N)n[n-]2)n1.Cc1ccc2c(c1)c1cc(C(F)(F)F)c[c-]c1n2-c1cccc([Si](C)(C)c2cc(C(F)(F)F)n[n-]2)n1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 157402914?
The InChIKey is SKHQCHITRCILAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23BF6N4.C26H18F3N5.C25H18F6N4Si.C23H12F3N5O.2C15H14F3N4.2C13H12F3N6.4Ir/c1-17-8-10-24-22(14-17)23-15-21(31(34,35)36)9-11-25(23)43(24)29-7-5-6-27(40-29)33(28-16-26(41-42-28)32(37,38)39)30-19(3)12-18(2)13-20(30)4;1-15-7-9-20-18(11-15)19-12-16(26(27,28)29)8-10-21(19)34(20)24-6-4-5-22(31-24)25(2,3)23-13-17(14-30)32-33-23;1-14-7-9-18-16(11-14)17-12-15(24(26,27)28)8-10-19(17)35(18)21-5-4-6-22(32-21)36(2,3)23-13-20(33-34-23)25(29,30)31;1-13-5-7-18-16(9-13)17-10-14(23(24,25)26)6-8-19(17)31(18)20-3-2-4-21(28-20)32-22-11-15(12-27)29-30-22;2*1-19-3-5-21(10-19)13-7-12(15(16,17)18)8-14(9-13)22-6-4-20(2)11-22;2*1-19-8-21(6-17-19)11-3-10(13(14,15)16)4-12(5-11)22-7-18-20(2)9-22;;;;/h5-10,12-16H,1-4H3;4-9,11-13H,1-3H3;4-9,11-13H,1-3H3;2-7,9-11H,1H3;2*3-8,10-11H,1-2H3;2*3-4,6-9H,1-2H3;;;;/q4*-2;4*-3;;;;.
What are the key properties of CID 157402914?
CID 157402914 has a molecular weight of 3995.74 g/mol, XLogP of 33.44, 21 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157402914 is sourced from PubChem (CID 157402914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).