CID 157080551

C190H127Ir6N21O2S4-6 — CID 157080551

IUPAC—
SMILESCC(C)c1c[c-]c2c(n1)c1cc(C(C)(C)n3c4ccccc4c4ccccc43)oc1c1ccnn21.CCn1c2ccccc2c2cc(-c3cccc(-c4c[c-]c5c(c4)c4ccsc4c4ccnn54)c3)ccc21.CCn1c2ccccc2c2cc(C(C)(C)c3nc4c5ccc[c-]c5n5nccc5c4o3)ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc2c3ccsc3c3ccnn3c12.[c-]1cccc2c3cscc3c3c(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccn5)c4)cnn3c12.[c-]1cccc2c3cscc3c3c(-c4cccc(-n5c6ccccc6c6ccccc65)c4)cnn3c12
InChIInChI=1S/C36H21N4S.C33H22N3S.2C31H18N3S.C30H25N4O.C29H23N4O.6Ir/c1-3-12-32-26(10-1)28-19-24(15-16-33(28)39(32)35-14-5-6-17-37-35)23-8-7-9-25(18-23)29-20-38-40-34-13-4-2-11-27(34)30-21-41-22-31(30)36(29)40;1-2-35-29-9-4-3-8-25(29)27-19-23(10-12-30(27)35)21-6-5-7-22(18-21)24-11-13-31-28(20-24)26-15-17-37-33(26)32-14-16-34-36(31)32;1-4-13-28-22(10-1)23-11-2-5-14-29(23)33(28)21-9-7-8-20(16-21)25-17-32-34-30-15-6-3-12-24(30)26-18-35-19-27(26)31(25)34;1-3-10-27-23(8-1)24-9-2-4-11-28(24)33(27)22-7-5-6-20(18-22)21-12-13-29-26(19-21)25-15-17-35-31(25)30-14-16-32-34(29)30;1-18(2)22-13-14-25-28(32-22)21-17-27(35-29(21)26-15-16-31-34(25)26)30(3,4)33-23-11-7-5-9-19(23)20-10-6-8-12-24(20)33;1-4-32-22-11-7-5-9-19(22)21-17-18(13-14-23(21)32)29(2,3)28-31-26-20-10-6-8-12-24(20)33-25(15-16-30-33)27(26)34-28;;;;;;/h1-12,14-22H;3-12,14-20H,2H2,1H3;1-14,16-19H;1-12,14-19H;5-13,15-18H,1-4H3;5-11,13-17H,4H2,1-3H3;;;;;;/q6*-1;;;;;;
InChIKeyQIKAKFNJNYBIID-UHFFFAOYSA-N
MW4017.82 g/mol
LogP49.14
Rot. Bonds16

About CID 157080551

CID 157080551 (PubChem CID 157080551) has the molecular formula C190H127Ir6N21O2S4-6 and a molecular weight of 4017.82 g/mol.

Molecular Properties

Compound NameCID 157080551
PubChem CID157080551
Molecular FormulaC190H127Ir6N21O2S4-6
Molecular Weight4017.82 g/mol
Exact Mass4019.72
IUPAC Name—
SMILESCC(C)c1c[c-]c2c(n1)c1cc(C(C)(C)n3c4ccccc4c4ccccc43)oc1c1ccnn21.CCn1c2ccccc2c2cc(-c3cccc(-c4c[c-]c5c(c4)c4ccsc4c4ccnn54)c3)ccc21.CCn1c2ccccc2c2cc(C(C)(C)c3nc4c5ccc[c-]c5n5nccc5c4o3)ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc2c3ccsc3c3ccnn3c12.[c-]1cccc2c3cscc3c3c(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccn5)c4)cnn3c12.[c-]1cccc2c3cscc3c3c(-c4cccc(-n5c6ccccc6c6ccccc65)c4)cnn3c12
InChIInChI=1S/C36H21N4S.C33H22N3S.2C31H18N3S.C30H25N4O.C29H23N4O.6Ir/c1-3-12-32-26(10-1)28-19-24(15-16-33(28)39(32)35-14-5-6-17-37-35)23-8-7-9-25(18-23)29-20-38-40-34-13-4-2-11-27(34)30-21-41-22-31(30)36(29)40;1-2-35-29-9-4-3-8-25(29)27-19-23(10-12-30(27)35)21-6-5-7-22(18-21)24-11-13-31-28(20-24)26-15-17-37-33(26)32-14-16-34-36(31)32;1-4-13-28-22(10-1)23-11-2-5-14-29(23)33(28)21-9-7-8-20(16-21)25-17-32-34-30-15-6-3-12-24(30)26-18-35-19-27(26)31(25)34;1-3-10-27-23(8-1)24-9-2-4-11-28(24)33(27)22-7-5-6-20(18-22)21-12-13-29-26(19-21)25-15-17-35-31(25)30-14-16-32-34(29)30;1-18(2)22-13-14-25-28(32-22)21-17-27(35-29(21)26-15-16-31-34(25)26)30(3,4)33-23-11-7-5-9-19(23)20-10-6-8-12-24(20)33;1-4-32-22-11-7-5-9-19(22)21-17-18(13-14-23(21)32)29(2,3)28-31-26-20-10-6-8-12-24(20)33-25(15-16-30-33)27(26)34-28;;;;;;/h1-12,14-22H;3-12,14-20H,2H2,1H3;1-14,16-19H;1-12,14-19H;5-13,15-18H,1-4H3;5-11,13-17H,4H2,1-3H3;;;;;;/q6*-1;;;;;;
InChIKeyQIKAKFNJNYBIID-UHFFFAOYSA-N
XLogP49.14
TPSA198.33 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms223
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004017.82
LogP ≤ 549.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

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 157080551?
The IUPAC name of CID 157080551 (CID 157080551) is not available.
What is the SMILES notation for CID 157080551?
The canonical SMILES for CID 157080551 is CC(C)c1c[c-]c2c(n1)c1cc(C(C)(C)n3c4ccccc4c4ccccc43)oc1c1ccnn21.CCn1c2ccccc2c2cc(-c3cccc(-c4c[c-]c5c(c4)c4ccsc4c4ccnn54)c3)ccc21.CCn1c2ccccc2c2cc(C(C)(C)c3nc4c5ccc[c-]c5n5nccc5c4o3)ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc2c3ccsc3c3ccnn3c12.[c-]1cccc2c3cscc3c3c(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccn5)c4)cnn3c12.[c-]1cccc2c3cscc3c3c(-c4cccc(-n5c6ccccc6c6ccccc65)c4)cnn3c12.
What is the InChIKey of CID 157080551?
The InChIKey is QIKAKFNJNYBIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N4S.C33H22N3S.2C31H18N3S.C30H25N4O.C29H23N4O.6Ir/c1-3-12-32-26(10-1)28-19-24(15-16-33(28)39(32)35-14-5-6-17-37-35)23-8-7-9-25(18-23)29-20-38-40-34-13-4-2-11-27(34)30-21-41-22-31(30)36(29)40;1-2-35-29-9-4-3-8-25(29)27-19-23(10-12-30(27)35)21-6-5-7-22(18-21)24-11-13-31-28(20-24)26-15-17-37-33(26)32-14-16-34-36(31)32;1-4-13-28-22(10-1)23-11-2-5-14-29(23)33(28)21-9-7-8-20(16-21)25-17-32-34-30-15-6-3-12-24(30)26-18-35-19-27(26)31(25)34;1-3-10-27-23(8-1)24-9-2-4-11-28(24)33(27)22-7-5-6-20(18-22)21-12-13-29-26(19-21)25-15-17-35-31(25)30-14-16-32-34(29)30;1-18(2)22-13-14-25-28(32-22)21-17-27(35-29(21)26-15-16-31-34(25)26)30(3,4)33-23-11-7-5-9-19(23)20-10-6-8-12-24(20)33;1-4-32-22-11-7-5-9-19(22)21-17-18(13-14-23(21)32)29(2,3)28-31-26-20-10-6-8-12-24(20)33-25(15-16-30-33)27(26)34-28;;;;;;/h1-12,14-22H;3-12,14-20H,2H2,1H3;1-14,16-19H;1-12,14-19H;5-13,15-18H,1-4H3;5-11,13-17H,4H2,1-3H3;;;;;;/q6*-1;;;;;;.
What are the key properties of CID 157080551?
CID 157080551 has a molecular weight of 4017.82 g/mol, XLogP of 49.14, 16 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157080551 is sourced from PubChem (CID 157080551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).