CID 163429180

C247H237B2Ir5N22O5S-6 — CID 163429180

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1B1N2c3ccccc3C(C)(C)c3ccc(O)c(c32)-c2nccn21.CC(C)c1cccc(C(C)C)c1B1N2c3ccccc3Oc3ccc(O)c(c32)-c2nccn21.CN1[CH-]N2c3c(O)cccc3C(C)(C)c3cccc1c32.CN1[CH-]N2c3c([S-])cccc3C(C)(C)c3cccc1c32.[2H]C([2H])([2H])N1C=C2N([CH-]1)c1c(O)cccc1C(C)(C)C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccc[c-]c1c1nc(-c4ccccc4)c(n13)C(C)(C([2H])([2H])[2H])C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccc[c-]c1c1nc(-c4ccccc4)c(n13)C(C)(C([2H])([2H])[2H])C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccc[c-]c1c1nc(-c4ccccc4)c(n13)C(C)(C([2H])([2H])[2H])C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccc[c-]c1c1nc(-c4ccccc4)c(n13)C(C)(C([2H])([2H])[2H])C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccc[c-]c1c1nc(-c4ccccc4)c(n13)C(C)(C([2H])([2H])[2H])C2(C)C.[Ir+3].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C30H32BN3O.5C28H25N2.C27H26BN3O2.C17H17N2O.C17H17N2S.C16H21N2O.5Ir/c1-18(2)20-10-9-11-21(19(3)4)27(20)31-33-17-16-32-29(33)26-25(35)15-14-23-28(26)34(31)24-13-8-7-12-22(24)30(23,5)6;5*1-17-15-16-21-24-22(17)19-13-9-10-14-20(19)26-29-23(18-11-7-6-8-12-18)25(30(24)26)28(4,5)27(21,2)3;1-16(2)18-8-7-9-19(17(3)4)25(18)28-30-15-14-29-27(30)24-21(32)12-13-23-26(24)31(28)20-10-5-6-11-22(20)33-23;2*1-17(2)11-6-4-8-13-15(11)19(10-18(13)3)16-12(17)7-5-9-14(16)20;1-15(2)11-7-6-8-12(19)14(11)18-10-17(5)9-13(18)16(15,3)4;;;;;/h7-19,35H,1-6H3;5*6-13,15-16H,1-5H3;5-17,32H,1-4H3;2*4-10,20H,1-3H3;6-10,19H,1-5H3;;;;;/q;5*-1;;3*-1;;;;;+3/p-1/i;5*1D3,4D3;;;;5D3;;;;;
InChIKeyZKYMNGSSSKJGQK-QIMIUNHSSA-M
MW4641.74 g/mol
LogP58.55
Rot. Bonds22

About CID 163429180

CID 163429180 (PubChem CID 163429180) has the molecular formula C247H237B2Ir5N22O5S-6 and a molecular weight of 4641.74 g/mol.

Molecular Properties

Compound NameCID 163429180
PubChem CID163429180
Molecular FormulaC247H237B2Ir5N22O5S-6
Molecular Weight4641.74 g/mol
Exact Mass4642.91
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1B1N2c3ccccc3C(C)(C)c3ccc(O)c(c32)-c2nccn21.CC(C)c1cccc(C(C)C)c1B1N2c3ccccc3Oc3ccc(O)c(c32)-c2nccn21.CN1[CH-]N2c3c(O)cccc3C(C)(C)c3cccc1c32.CN1[CH-]N2c3c([S-])cccc3C(C)(C)c3cccc1c32.[2H]C([2H])([2H])N1C=C2N([CH-]1)c1c(O)cccc1C(C)(C)C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccc[c-]c1c1nc(-c4ccccc4)c(n13)C(C)(C([2H])([2H])[2H])C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccc[c-]c1c1nc(-c4ccccc4)c(n13)C(C)(C([2H])([2H])[2H])C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccc[c-]c1c1nc(-c4ccccc4)c(n13)C(C)(C([2H])([2H])[2H])C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccc[c-]c1c1nc(-c4ccccc4)c(n13)C(C)(C([2H])([2H])[2H])C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccc[c-]c1c1nc(-c4ccccc4)c(n13)C(C)(C([2H])([2H])[2H])C2(C)C.[Ir+3].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C30H32BN3O.5C28H25N2.C27H26BN3O2.C17H17N2O.C17H17N2S.C16H21N2O.5Ir/c1-18(2)20-10-9-11-21(19(3)4)27(20)31-33-17-16-32-29(33)26-25(35)15-14-23-28(26)34(31)24-13-8-7-12-22(24)30(23,5)6;5*1-17-15-16-21-24-22(17)19-13-9-10-14-20(19)26-29-23(18-11-7-6-8-12-18)25(30(24)26)28(4,5)27(21,2)3;1-16(2)18-8-7-9-19(17(3)4)25(18)28-30-15-14-29-27(30)24-21(32)12-13-23-26(24)31(28)20-10-5-6-11-22(20)33-23;2*1-17(2)11-6-4-8-13-15(11)19(10-18(13)3)16-12(17)7-5-9-14(16)20;1-15(2)11-7-6-8-12(19)14(11)18-10-17(5)9-13(18)16(15,3)4;;;;;/h7-19,35H,1-6H3;5*6-13,15-16H,1-5H3;5-17,32H,1-4H3;2*4-10,20H,1-3H3;6-10,19H,1-5H3;;;;;/q;5*-1;;3*-1;;;;;+3/p-1/i;5*1D3,4D3;;;;5D3;;;;;
InChIKeyZKYMNGSSSKJGQK-QIMIUNHSSA-M
XLogP58.55
TPSA238.21 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds22
Heavy Atoms282
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004641.74
LogP ≤ 558.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

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Frequently Asked Questions

What is the IUPAC name of CID 163429180?
The IUPAC name of CID 163429180 (CID 163429180) is not available.
What is the SMILES notation for CID 163429180?
The canonical SMILES for CID 163429180 is CC(C)c1cccc(C(C)C)c1B1N2c3ccccc3C(C)(C)c3ccc(O)c(c32)-c2nccn21.CC(C)c1cccc(C(C)C)c1B1N2c3ccccc3Oc3ccc(O)c(c32)-c2nccn21.CN1[CH-]N2c3c(O)cccc3C(C)(C)c3cccc1c32.CN1[CH-]N2c3c([S-])cccc3C(C)(C)c3cccc1c32.[2H]C([2H])([2H])N1C=C2N([CH-]1)c1c(O)cccc1C(C)(C)C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccc[c-]c1c1nc(-c4ccccc4)c(n13)C(C)(C([2H])([2H])[2H])C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccc[c-]c1c1nc(-c4ccccc4)c(n13)C(C)(C([2H])([2H])[2H])C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccc[c-]c1c1nc(-c4ccccc4)c(n13)C(C)(C([2H])([2H])[2H])C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccc[c-]c1c1nc(-c4ccccc4)c(n13)C(C)(C([2H])([2H])[2H])C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccc[c-]c1c1nc(-c4ccccc4)c(n13)C(C)(C([2H])([2H])[2H])C2(C)C.[Ir+3].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 163429180?
The InChIKey is ZKYMNGSSSKJGQK-QIMIUNHSSA-M. The full InChI is InChI=1S/C30H32BN3O.5C28H25N2.C27H26BN3O2.C17H17N2O.C17H17N2S.C16H21N2O.5Ir/c1-18(2)20-10-9-11-21(19(3)4)27(20)31-33-17-16-32-29(33)26-25(35)15-14-23-28(26)34(31)24-13-8-7-12-22(24)30(23,5)6;5*1-17-15-16-21-24-22(17)19-13-9-10-14-20(19)26-29-23(18-11-7-6-8-12-18)25(30(24)26)28(4,5)27(21,2)3;1-16(2)18-8-7-9-19(17(3)4)25(18)28-30-15-14-29-27(30)24-21(32)12-13-23-26(24)31(28)20-10-5-6-11-22(20)33-23;2*1-17(2)11-6-4-8-13-15(11)19(10-18(13)3)16-12(17)7-5-9-14(16)20;1-15(2)11-7-6-8-12(19)14(11)18-10-17(5)9-13(18)16(15,3)4;;;;;/h7-19,35H,1-6H3;5*6-13,15-16H,1-5H3;5-17,32H,1-4H3;2*4-10,20H,1-3H3;6-10,19H,1-5H3;;;;;/q;5*-1;;3*-1;;;;;+3/p-1/i;5*1D3,4D3;;;;5D3;;;;;.
What are the key properties of CID 163429180?
CID 163429180 has a molecular weight of 4641.74 g/mol, XLogP of 58.55, 22 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163429180 is sourced from PubChem (CID 163429180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).