CID 157418108

C299H206Ir4N30O6Pt3-10 — CID 157418108

IUPAC—
SMILESCC(=O)C(=C(C)O)c1ccc2c(c1)c1ccccc1n2-c1ccccc1.CC(=O)C=C(C)O.CCn1c2ccccc2c2cc(-c3cnn4c5[c-]cccc5c5ccccc5c34)ccc21.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc2c3ccc[c-]c3n3ncnc3c2cc1C.[Ir].[Ir].[Ir].[Ir].[Pt].[Pt].[Pt].[c-]1cccc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc3c3ccnn3c12.[c-]1cccc2c3cc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)ccc3c3ccnn3c12.[c-]1cccc2c3cc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)ccc3c3ccnn3c12.[c-]1cccc2c3ccccc3c3c(-n4c5ccccc5c5ccccc54)cnn3c12.[c-]1cccc2c3nc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)cnc3c3ccnn3c12.[c-]1ccccc1-n1cccn1
InChIInChI=1S/C45H26N3O.C39H22N3O.C39H24N3.C31H18N5.C29H20N3.C27H16N3.C23H19NO2.2C18H17N2.C16H12N3.C9H7N2.C5H8O2.4Ir.3Pt/c1-4-13-40-34(11-1)38-26-30(31-18-21-45-39(27-31)36-12-3-6-15-44(36)49-45)17-20-41(38)47(40)32-9-7-8-28(24-32)29-16-19-35-37(25-29)33-10-2-5-14-42(33)48-43(35)22-23-46-48;1-4-10-34-27(7-1)28-8-2-5-11-35(28)41(34)26-15-18-39-33(23-26)32-22-25(14-17-38(32)43-39)24-13-16-30-31(21-24)29-9-3-6-12-36(29)42-37(30)19-20-40-42;1-2-11-30(12-3-1)41-36-15-6-4-14-32(36)35-25-29(18-20-37(35)41)27-10-8-9-26(23-27)28-17-19-33-34(24-28)31-13-5-7-16-38(31)42-39(33)21-22-40-42;1-4-13-26-22(10-1)23-11-2-5-14-27(23)35(26)21-9-7-8-20(18-21)25-19-32-31-29-16-17-33-36(29)28-15-6-3-12-24(28)30(31)34-25;1-2-31-26-13-7-5-11-22(26)24-17-19(15-16-27(24)31)25-18-30-32-28-14-8-6-10-21(28)20-9-3-4-12-23(20)29(25)32;1-2-13-22-18(9-1)19-10-5-8-16-25(19)30-27(22)26(17-28-30)29-23-14-6-3-11-20(23)21-12-4-7-15-24(21)29;1-15(25)23(16(2)26)17-12-13-22-20(14-17)19-10-6-7-11-21(19)24(22)18-8-4-3-5-9-18;2*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;1-10-7-13-12-5-3-4-6-15(12)19-16(17-9-18-19)14(13)8-11(10)2;1-2-5-9(6-3-1)11-8-4-7-10-11;1-4(6)3-5(2)7;;;;;;;/h1-13,15-27H;1-11,13-23H;1-15,17-25H;1-14,16-19H;3-13,15-18H,2H2,1H3;1-15,17H;3-14,25H,1-2H3;2*4-7,9-12H,1-3H3;3-5,7-9H,1-2H3;1-5,7-8H;3,6H,1-2H3;;;;;;;/q6*-1;;4*-1;;;;;;;;
InChIKeyYXAPQHYIZQNLNE-UHFFFAOYSA-N
MW5669.24 g/mol
LogP72.85
Rot. Bonds22

About CID 157418108

CID 157418108 (PubChem CID 157418108) has the molecular formula C299H206Ir4N30O6Pt3-10 and a molecular weight of 5669.24 g/mol.

Molecular Properties

Compound NameCID 157418108
PubChem CID157418108
Molecular FormulaC299H206Ir4N30O6Pt3-10
Molecular Weight5669.24 g/mol
Exact Mass5668.43
IUPAC Name—
SMILESCC(=O)C(=C(C)O)c1ccc2c(c1)c1ccccc1n2-c1ccccc1.CC(=O)C=C(C)O.CCn1c2ccccc2c2cc(-c3cnn4c5[c-]cccc5c5ccccc5c34)ccc21.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc2c3ccc[c-]c3n3ncnc3c2cc1C.[Ir].[Ir].[Ir].[Ir].[Pt].[Pt].[Pt].[c-]1cccc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc3c3ccnn3c12.[c-]1cccc2c3cc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)ccc3c3ccnn3c12.[c-]1cccc2c3cc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)ccc3c3ccnn3c12.[c-]1cccc2c3ccccc3c3c(-n4c5ccccc5c5ccccc54)cnn3c12.[c-]1cccc2c3nc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)cnc3c3ccnn3c12.[c-]1ccccc1-n1cccn1
InChIInChI=1S/C45H26N3O.C39H22N3O.C39H24N3.C31H18N5.C29H20N3.C27H16N3.C23H19NO2.2C18H17N2.C16H12N3.C9H7N2.C5H8O2.4Ir.3Pt/c1-4-13-40-34(11-1)38-26-30(31-18-21-45-39(27-31)36-12-3-6-15-44(36)49-45)17-20-41(38)47(40)32-9-7-8-28(24-32)29-16-19-35-37(25-29)33-10-2-5-14-42(33)48-43(35)22-23-46-48;1-4-10-34-27(7-1)28-8-2-5-11-35(28)41(34)26-15-18-39-33(23-26)32-22-25(14-17-38(32)43-39)24-13-16-30-31(21-24)29-9-3-6-12-36(29)42-37(30)19-20-40-42;1-2-11-30(12-3-1)41-36-15-6-4-14-32(36)35-25-29(18-20-37(35)41)27-10-8-9-26(23-27)28-17-19-33-34(24-28)31-13-5-7-16-38(31)42-39(33)21-22-40-42;1-4-13-26-22(10-1)23-11-2-5-14-27(23)35(26)21-9-7-8-20(18-21)25-19-32-31-29-16-17-33-36(29)28-15-6-3-12-24(28)30(31)34-25;1-2-31-26-13-7-5-11-22(26)24-17-19(15-16-27(24)31)25-18-30-32-28-14-8-6-10-21(28)20-9-3-4-12-23(20)29(25)32;1-2-13-22-18(9-1)19-10-5-8-16-25(19)30-27(22)26(17-28-30)29-23-14-6-3-11-20(23)21-12-4-7-15-24(21)29;1-15(25)23(16(2)26)17-12-13-22-20(14-17)19-10-6-7-11-21(19)24(22)18-8-4-3-5-9-18;2*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;1-10-7-13-12-5-3-4-6-15(12)19-16(17-9-18-19)14(13)8-11(10)2;1-2-5-9(6-3-1)11-8-4-7-10-11;1-4(6)3-5(2)7;;;;;;;/h1-13,15-27H;1-11,13-23H;1-15,17-25H;1-14,16-19H;3-13,15-18H,2H2,1H3;1-15,17H;3-14,25H,1-2H3;2*4-7,9-12H,1-3H3;3-5,7-9H,1-2H3;1-5,7-8H;3,6H,1-2H3;;;;;;;/q6*-1;;4*-1;;;;;;;;
InChIKeyYXAPQHYIZQNLNE-UHFFFAOYSA-N
XLogP72.85
TPSA348.62 Ų
H-Bond Donors2
H-Bond Acceptors36
Rotatable Bonds22
Heavy Atoms342
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005669.24
LogP ≤ 572.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1036

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Frequently Asked Questions

What is the IUPAC name of CID 157418108?
The IUPAC name of CID 157418108 (CID 157418108) is not available.
What is the SMILES notation for CID 157418108?
The canonical SMILES for CID 157418108 is CC(=O)C(=C(C)O)c1ccc2c(c1)c1ccccc1n2-c1ccccc1.CC(=O)C=C(C)O.CCn1c2ccccc2c2cc(-c3cnn4c5[c-]cccc5c5ccccc5c34)ccc21.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc2c3ccc[c-]c3n3ncnc3c2cc1C.[Ir].[Ir].[Ir].[Ir].[Pt].[Pt].[Pt].[c-]1cccc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc3c3ccnn3c12.[c-]1cccc2c3cc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)ccc3c3ccnn3c12.[c-]1cccc2c3cc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)ccc3c3ccnn3c12.[c-]1cccc2c3ccccc3c3c(-n4c5ccccc5c5ccccc54)cnn3c12.[c-]1cccc2c3nc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)cnc3c3ccnn3c12.[c-]1ccccc1-n1cccn1.
What is the InChIKey of CID 157418108?
The InChIKey is YXAPQHYIZQNLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N3O.C39H22N3O.C39H24N3.C31H18N5.C29H20N3.C27H16N3.C23H19NO2.2C18H17N2.C16H12N3.C9H7N2.C5H8O2.4Ir.3Pt/c1-4-13-40-34(11-1)38-26-30(31-18-21-45-39(27-31)36-12-3-6-15-44(36)49-45)17-20-41(38)47(40)32-9-7-8-28(24-32)29-16-19-35-37(25-29)33-10-2-5-14-42(33)48-43(35)22-23-46-48;1-4-10-34-27(7-1)28-8-2-5-11-35(28)41(34)26-15-18-39-33(23-26)32-22-25(14-17-38(32)43-39)24-13-16-30-31(21-24)29-9-3-6-12-36(29)42-37(30)19-20-40-42;1-2-11-30(12-3-1)41-36-15-6-4-14-32(36)35-25-29(18-20-37(35)41)27-10-8-9-26(23-27)28-17-19-33-34(24-28)31-13-5-7-16-38(31)42-39(33)21-22-40-42;1-4-13-26-22(10-1)23-11-2-5-14-27(23)35(26)21-9-7-8-20(18-21)25-19-32-31-29-16-17-33-36(29)28-15-6-3-12-24(28)30(31)34-25;1-2-31-26-13-7-5-11-22(26)24-17-19(15-16-27(24)31)25-18-30-32-28-14-8-6-10-21(28)20-9-3-4-12-23(20)29(25)32;1-2-13-22-18(9-1)19-10-5-8-16-25(19)30-27(22)26(17-28-30)29-23-14-6-3-11-20(23)21-12-4-7-15-24(21)29;1-15(25)23(16(2)26)17-12-13-22-20(14-17)19-10-6-7-11-21(19)24(22)18-8-4-3-5-9-18;2*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;1-10-7-13-12-5-3-4-6-15(12)19-16(17-9-18-19)14(13)8-11(10)2;1-2-5-9(6-3-1)11-8-4-7-10-11;1-4(6)3-5(2)7;;;;;;;/h1-13,15-27H;1-11,13-23H;1-15,17-25H;1-14,16-19H;3-13,15-18H,2H2,1H3;1-15,17H;3-14,25H,1-2H3;2*4-7,9-12H,1-3H3;3-5,7-9H,1-2H3;1-5,7-8H;3,6H,1-2H3;;;;;;;/q6*-1;;4*-1;;;;;;;;.
What are the key properties of CID 157418108?
CID 157418108 has a molecular weight of 5669.24 g/mol, XLogP of 72.85, 22 rotatable bonds, 2 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157418108 is sourced from PubChem (CID 157418108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).