CID 158881906

C271H165Ir8N29O5S5-8 — CID 158881906

IUPAC—
SMILESCCn1c2ccccc2c2cc(-c3c[c-]c4c(c3)c3c(C)sc(C)c3c3ccnn43)ccc21.Cc1cc(C)c(-c2nc3c4cc(-n5c6ccccc6c6ccccc65)c[c-]c4n4nccc4c3s2)c(C)c1.Cc1cc2c3ccc[c-]c3n3ncc(-c4ccc5c(c4)c4ccccc4n5-c4ccccn4)c3c2s1.Cc1cc2c3ccc[c-]c3n3ncc(-n4c5ccccc5c5ccccc54)c3c2o1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)sc3c3ccnn3c12.[c-]1cccc2c3cc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)oc3c3ccnn3c12.[c-]1cccc2c3nc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)oc3c3ccnn3c12.[c-]1ccnc2c3c(-n4c5ccccc5c5ccccc54)sc(-n4c5ccccc5c5ccccc54)c3c3ccnn3c12
InChIInChI=1S/C42H23N4O2.C37H20N3OS.C37H22N3O.C36H20N5S.C33H23N4S.C31H19N4S.C29H22N3S.C26H16N3O.8Ir/c1-4-13-34-29(10-1)32-23-25(26-17-19-39-33(24-26)30-11-3-6-15-38(30)47-39)16-18-35(32)45(34)28-9-7-8-27(22-28)42-44-40-31-12-2-5-14-36(31)46-37(20-21-43-46)41(40)48-42;1-4-10-30-24(7-1)25-8-2-5-11-31(25)39(30)23-14-16-35-28(20-23)27-19-22(13-15-34(27)41-35)36-21-29-26-9-3-6-12-32(26)40-33(17-18-38-40)37(29)42-36;1-2-11-27(12-3-1)39-32-15-6-4-13-28(32)30-22-25(17-18-33(30)39)24-9-8-10-26(21-24)36-23-31-29-14-5-7-16-34(29)40-35(19-20-38-40)37(31)41-36;1-5-14-26-22(10-1)23-11-2-6-15-27(23)39(26)35-32-30-19-21-38-41(30)31-18-9-20-37-34(31)33(32)36(42-35)40-28-16-7-3-12-24(28)25-13-4-8-17-29(25)40;1-19-16-20(2)30(21(3)17-19)33-35-31-25-18-22(12-13-28(25)37-29(14-15-34-37)32(31)38-33)36-26-10-6-4-8-23(26)24-9-5-7-11-27(24)36;1-19-16-24-22-9-3-5-11-28(22)35-30(31(24)36-19)25(18-33-35)20-13-14-27-23(17-20)21-8-2-4-10-26(21)34(27)29-12-6-7-15-32-29;1-4-31-24-8-6-5-7-21(24)22-15-19(9-11-25(22)31)20-10-12-26-23(16-20)28-17(2)33-18(3)29(28)27-13-14-30-32(26)27;1-16-14-20-19-10-4-7-13-23(19)29-25(26(20)30-16)24(15-27-29)28-21-11-5-2-8-17(21)18-9-3-6-12-22(18)28;;;;;;;;/h1-13,15-24H;1-11,13-21H;1-15,17-23H;1-17,19-21H;4-12,14-18H,1-3H3;2-10,12-18H,1H3;5-11,13-16H,4H2,1-3H3;2-12,14-15H,1H3;;;;;;;;/q8*-1;;;;;;;;
InChIKeyWFOZURWTFQHJGG-UHFFFAOYSA-N
MW5605.57 g/mol
LogP70.37
Rot. Bonds17

About CID 158881906

CID 158881906 (PubChem CID 158881906) has the molecular formula C271H165Ir8N29O5S5-8 and a molecular weight of 5605.57 g/mol.

Molecular Properties

Compound NameCID 158881906
PubChem CID158881906
Molecular FormulaC271H165Ir8N29O5S5-8
Molecular Weight5605.57 g/mol
Exact Mass5607.92
IUPAC Name—
SMILESCCn1c2ccccc2c2cc(-c3c[c-]c4c(c3)c3c(C)sc(C)c3c3ccnn43)ccc21.Cc1cc(C)c(-c2nc3c4cc(-n5c6ccccc6c6ccccc65)c[c-]c4n4nccc4c3s2)c(C)c1.Cc1cc2c3ccc[c-]c3n3ncc(-c4ccc5c(c4)c4ccccc4n5-c4ccccn4)c3c2s1.Cc1cc2c3ccc[c-]c3n3ncc(-n4c5ccccc5c5ccccc54)c3c2o1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)sc3c3ccnn3c12.[c-]1cccc2c3cc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)oc3c3ccnn3c12.[c-]1cccc2c3nc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)oc3c3ccnn3c12.[c-]1ccnc2c3c(-n4c5ccccc5c5ccccc54)sc(-n4c5ccccc5c5ccccc54)c3c3ccnn3c12
InChIInChI=1S/C42H23N4O2.C37H20N3OS.C37H22N3O.C36H20N5S.C33H23N4S.C31H19N4S.C29H22N3S.C26H16N3O.8Ir/c1-4-13-34-29(10-1)32-23-25(26-17-19-39-33(24-26)30-11-3-6-15-38(30)47-39)16-18-35(32)45(34)28-9-7-8-27(22-28)42-44-40-31-12-2-5-14-36(31)46-37(20-21-43-46)41(40)48-42;1-4-10-30-24(7-1)25-8-2-5-11-31(25)39(30)23-14-16-35-28(20-23)27-19-22(13-15-34(27)41-35)36-21-29-26-9-3-6-12-32(26)40-33(17-18-38-40)37(29)42-36;1-2-11-27(12-3-1)39-32-15-6-4-13-28(32)30-22-25(17-18-33(30)39)24-9-8-10-26(21-24)36-23-31-29-14-5-7-16-34(29)40-35(19-20-38-40)37(31)41-36;1-5-14-26-22(10-1)23-11-2-6-15-27(23)39(26)35-32-30-19-21-38-41(30)31-18-9-20-37-34(31)33(32)36(42-35)40-28-16-7-3-12-24(28)25-13-4-8-17-29(25)40;1-19-16-20(2)30(21(3)17-19)33-35-31-25-18-22(12-13-28(25)37-29(14-15-34-37)32(31)38-33)36-26-10-6-4-8-23(26)24-9-5-7-11-27(24)36;1-19-16-24-22-9-3-5-11-28(22)35-30(31(24)36-19)25(18-33-35)20-13-14-27-23(17-20)21-8-2-4-10-26(21)34(27)29-12-6-7-15-32-29;1-4-31-24-8-6-5-7-21(24)22-15-19(9-11-25(22)31)20-10-12-26-23(16-20)28-17(2)33-18(3)29(28)27-13-14-30-32(26)27;1-16-14-20-19-10-4-7-13-23(19)29-25(26(20)30-16)24(15-27-29)28-21-11-5-2-8-17(21)18-9-3-6-12-22(18)28;;;;;;;;/h1-13,15-24H;1-11,13-21H;1-15,17-23H;1-17,19-21H;4-12,14-18H,1-3H3;2-10,12-18H,1H3;5-11,13-16H,4H2,1-3H3;2-12,14-15H,1H3;;;;;;;;/q8*-1;;;;;;;;
InChIKeyWFOZURWTFQHJGG-UHFFFAOYSA-N
XLogP70.37
TPSA300.03 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds17
Heavy Atoms318
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005605.57
LogP ≤ 570.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

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Frequently Asked Questions

What is the IUPAC name of CID 158881906?
The IUPAC name of CID 158881906 (CID 158881906) is not available.
What is the SMILES notation for CID 158881906?
The canonical SMILES for CID 158881906 is CCn1c2ccccc2c2cc(-c3c[c-]c4c(c3)c3c(C)sc(C)c3c3ccnn43)ccc21.Cc1cc(C)c(-c2nc3c4cc(-n5c6ccccc6c6ccccc65)c[c-]c4n4nccc4c3s2)c(C)c1.Cc1cc2c3ccc[c-]c3n3ncc(-c4ccc5c(c4)c4ccccc4n5-c4ccccn4)c3c2s1.Cc1cc2c3ccc[c-]c3n3ncc(-n4c5ccccc5c5ccccc54)c3c2o1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)sc3c3ccnn3c12.[c-]1cccc2c3cc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)oc3c3ccnn3c12.[c-]1cccc2c3nc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)oc3c3ccnn3c12.[c-]1ccnc2c3c(-n4c5ccccc5c5ccccc54)sc(-n4c5ccccc5c5ccccc54)c3c3ccnn3c12.
What is the InChIKey of CID 158881906?
The InChIKey is WFOZURWTFQHJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N4O2.C37H20N3OS.C37H22N3O.C36H20N5S.C33H23N4S.C31H19N4S.C29H22N3S.C26H16N3O.8Ir/c1-4-13-34-29(10-1)32-23-25(26-17-19-39-33(24-26)30-11-3-6-15-38(30)47-39)16-18-35(32)45(34)28-9-7-8-27(22-28)42-44-40-31-12-2-5-14-36(31)46-37(20-21-43-46)41(40)48-42;1-4-10-30-24(7-1)25-8-2-5-11-31(25)39(30)23-14-16-35-28(20-23)27-19-22(13-15-34(27)41-35)36-21-29-26-9-3-6-12-32(26)40-33(17-18-38-40)37(29)42-36;1-2-11-27(12-3-1)39-32-15-6-4-13-28(32)30-22-25(17-18-33(30)39)24-9-8-10-26(21-24)36-23-31-29-14-5-7-16-34(29)40-35(19-20-38-40)37(31)41-36;1-5-14-26-22(10-1)23-11-2-6-15-27(23)39(26)35-32-30-19-21-38-41(30)31-18-9-20-37-34(31)33(32)36(42-35)40-28-16-7-3-12-24(28)25-13-4-8-17-29(25)40;1-19-16-20(2)30(21(3)17-19)33-35-31-25-18-22(12-13-28(25)37-29(14-15-34-37)32(31)38-33)36-26-10-6-4-8-23(26)24-9-5-7-11-27(24)36;1-19-16-24-22-9-3-5-11-28(22)35-30(31(24)36-19)25(18-33-35)20-13-14-27-23(17-20)21-8-2-4-10-26(21)34(27)29-12-6-7-15-32-29;1-4-31-24-8-6-5-7-21(24)22-15-19(9-11-25(22)31)20-10-12-26-23(16-20)28-17(2)33-18(3)29(28)27-13-14-30-32(26)27;1-16-14-20-19-10-4-7-13-23(19)29-25(26(20)30-16)24(15-27-29)28-21-11-5-2-8-17(21)18-9-3-6-12-22(18)28;;;;;;;;/h1-13,15-24H;1-11,13-21H;1-15,17-23H;1-17,19-21H;4-12,14-18H,1-3H3;2-10,12-18H,1H3;5-11,13-16H,4H2,1-3H3;2-12,14-15H,1H3;;;;;;;;/q8*-1;;;;;;;;.
What are the key properties of CID 158881906?
CID 158881906 has a molecular weight of 5605.57 g/mol, XLogP of 70.37, 17 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158881906 is sourced from PubChem (CID 158881906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).