CID 158575899

C253H205Ir8N17O4-8 — CID 158575899

IUPAC—
SMILESCC(=O)C=C(C)O.Cc1cc(-c2ccccc2)cc(C)c1-c1cc[c-]c2c1c1cccc(C)c1c1ccnn21.Cc1cc(C)c(-c2cc[c-]c3c4ncn(-c5c(C)cccc5C)c4c4ccccc4c23)c(C)c1.Cc1cc(C)c2c(c1)c1c(-c3ccccc3C)c(C)c[c-]c1c1nc(C)n(C)c12.Cc1cc(C)c2c(c1)c1c(-c3ccccc3C)cc[c-]c1c1nc(-c3ccccc3C)n(-c3ccccc3C)c12.Cc1ccc2c(c1)c1c(-c3c(C)cccc3C)cc[c-]c1c1ncn(-c3c(C)cccc3C)c21.Cc1ccc2c(c1)c1c(-c3ccccc3C)cc[c-]c1n1nccc21.Cc1cccc(C)c1-c1cc[c-]c2c1c1ccccc1c1c3ccccc3nn21.Cc1cccc(C)c1-n1cnc2c3[c-]ccc(-c4cccc5ccccc45)c3c3ccccc3c21.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C38H31N2.C33H23N2.2C32H27N2.C30H23N2.C27H19N2.C27H25N2.C23H17N2.C6H5NO2.C5H8O2.8Ir/c1-23-21-27(5)34-32(22-23)35-30(28-16-9-6-13-24(28)2)18-12-19-31(35)36-37(34)40(33-20-11-8-15-26(33)4)38(39-36)29-17-10-7-14-25(29)3;1-21-10-7-11-22(2)32(21)35-20-34-31-29-19-9-18-26(25-17-8-13-23-12-3-4-14-24(23)25)30(29)27-15-5-6-16-28(27)33(31)35;1-19-15-16-24-27(17-19)29-25(28-20(2)9-6-10-21(28)3)13-8-14-26(29)30-32(24)34(18-33-30)31-22(4)11-7-12-23(31)5;1-19-16-22(4)28(23(5)17-19)26-14-9-15-27-29(26)24-12-6-7-13-25(24)32-30(27)33-18-34(32)31-20(2)10-8-11-21(31)3;1-19-9-7-12-25-29(19)27-15-16-31-32(27)26-14-8-13-24(30(25)26)28-20(2)17-23(18-21(28)3)22-10-5-4-6-11-22;1-17-9-7-10-18(2)25(17)22-14-8-16-24-26(22)19-11-3-4-12-20(19)27-21-13-5-6-15-23(21)28-29(24)27;1-15-13-18(4)24-22(14-15)25-21(26-27(24)29(6)19(5)28-26)12-11-17(3)23(25)20-10-8-7-9-16(20)2;1-15-10-11-18-20(14-15)23-19(17-7-4-3-6-16(17)2)8-5-9-22(23)25-21(18)12-13-24-25;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;;;;;/h6-18,20-22H,1-5H3;3-18,20H,1-2H3;6-13,15-18H,1-5H3;6-14,16-18H,1-5H3;4-13,15-18H,1-3H3;3-15H,1-2H3;7-11,13-14H,1-6H3;3-8,10-14H,1-2H3;1-4H,(H,8,9);3,6H,1-2H3;;;;;;;;/q8*-1;;;;;;;;;;
InChIKeyCHHYFZYMHCNAGF-UHFFFAOYSA-N
MW5085.27 g/mol
LogP64.25
Rot. Bonds16

About CID 158575899

CID 158575899 (PubChem CID 158575899) has the molecular formula C253H205Ir8N17O4-8 and a molecular weight of 5085.27 g/mol.

Molecular Properties

Compound NameCID 158575899
PubChem CID158575899
Molecular FormulaC253H205Ir8N17O4-8
Molecular Weight5085.27 g/mol
Exact Mass5088.34
IUPAC Name—
SMILESCC(=O)C=C(C)O.Cc1cc(-c2ccccc2)cc(C)c1-c1cc[c-]c2c1c1cccc(C)c1c1ccnn21.Cc1cc(C)c(-c2cc[c-]c3c4ncn(-c5c(C)cccc5C)c4c4ccccc4c23)c(C)c1.Cc1cc(C)c2c(c1)c1c(-c3ccccc3C)c(C)c[c-]c1c1nc(C)n(C)c12.Cc1cc(C)c2c(c1)c1c(-c3ccccc3C)cc[c-]c1c1nc(-c3ccccc3C)n(-c3ccccc3C)c12.Cc1ccc2c(c1)c1c(-c3c(C)cccc3C)cc[c-]c1c1ncn(-c3c(C)cccc3C)c21.Cc1ccc2c(c1)c1c(-c3ccccc3C)cc[c-]c1n1nccc21.Cc1cccc(C)c1-c1cc[c-]c2c1c1ccccc1c1c3ccccc3nn21.Cc1cccc(C)c1-n1cnc2c3[c-]ccc(-c4cccc5ccccc45)c3c3ccccc3c21.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C38H31N2.C33H23N2.2C32H27N2.C30H23N2.C27H19N2.C27H25N2.C23H17N2.C6H5NO2.C5H8O2.8Ir/c1-23-21-27(5)34-32(22-23)35-30(28-16-9-6-13-24(28)2)18-12-19-31(35)36-37(34)40(33-20-11-8-15-26(33)4)38(39-36)29-17-10-7-14-25(29)3;1-21-10-7-11-22(2)32(21)35-20-34-31-29-19-9-18-26(25-17-8-13-23-12-3-4-14-24(23)25)30(29)27-15-5-6-16-28(27)33(31)35;1-19-15-16-24-27(17-19)29-25(28-20(2)9-6-10-21(28)3)13-8-14-26(29)30-32(24)34(18-33-30)31-22(4)11-7-12-23(31)5;1-19-16-22(4)28(23(5)17-19)26-14-9-15-27-29(26)24-12-6-7-13-25(24)32-30(27)33-18-34(32)31-20(2)10-8-11-21(31)3;1-19-9-7-12-25-29(19)27-15-16-31-32(27)26-14-8-13-24(30(25)26)28-20(2)17-23(18-21(28)3)22-10-5-4-6-11-22;1-17-9-7-10-18(2)25(17)22-14-8-16-24-26(22)19-11-3-4-12-20(19)27-21-13-5-6-15-23(21)28-29(24)27;1-15-13-18(4)24-22(14-15)25-21(26-27(24)29(6)19(5)28-26)12-11-17(3)23(25)20-10-8-7-9-16(20)2;1-15-10-11-18-20(14-15)23-19(17-7-4-3-6-16(17)2)8-5-9-22(23)25-21(18)12-13-24-25;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;;;;;/h6-18,20-22H,1-5H3;3-18,20H,1-2H3;6-13,15-18H,1-5H3;6-14,16-18H,1-5H3;4-13,15-18H,1-3H3;3-15H,1-2H3;7-11,13-14H,1-6H3;3-8,10-14H,1-2H3;1-4H,(H,8,9);3,6H,1-2H3;;;;;;;;/q8*-1;;;;;;;;;;
InChIKeyCHHYFZYMHCNAGF-UHFFFAOYSA-N
XLogP64.25
TPSA228.49 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms282
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005085.27
LogP ≤ 564.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

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Frequently Asked Questions

What is the IUPAC name of CID 158575899?
The IUPAC name of CID 158575899 (CID 158575899) is not available.
What is the SMILES notation for CID 158575899?
The canonical SMILES for CID 158575899 is CC(=O)C=C(C)O.Cc1cc(-c2ccccc2)cc(C)c1-c1cc[c-]c2c1c1cccc(C)c1c1ccnn21.Cc1cc(C)c(-c2cc[c-]c3c4ncn(-c5c(C)cccc5C)c4c4ccccc4c23)c(C)c1.Cc1cc(C)c2c(c1)c1c(-c3ccccc3C)c(C)c[c-]c1c1nc(C)n(C)c12.Cc1cc(C)c2c(c1)c1c(-c3ccccc3C)cc[c-]c1c1nc(-c3ccccc3C)n(-c3ccccc3C)c12.Cc1ccc2c(c1)c1c(-c3c(C)cccc3C)cc[c-]c1c1ncn(-c3c(C)cccc3C)c21.Cc1ccc2c(c1)c1c(-c3ccccc3C)cc[c-]c1n1nccc21.Cc1cccc(C)c1-c1cc[c-]c2c1c1ccccc1c1c3ccccc3nn21.Cc1cccc(C)c1-n1cnc2c3[c-]ccc(-c4cccc5ccccc45)c3c3ccccc3c21.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 158575899?
The InChIKey is CHHYFZYMHCNAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31N2.C33H23N2.2C32H27N2.C30H23N2.C27H19N2.C27H25N2.C23H17N2.C6H5NO2.C5H8O2.8Ir/c1-23-21-27(5)34-32(22-23)35-30(28-16-9-6-13-24(28)2)18-12-19-31(35)36-37(34)40(33-20-11-8-15-26(33)4)38(39-36)29-17-10-7-14-25(29)3;1-21-10-7-11-22(2)32(21)35-20-34-31-29-19-9-18-26(25-17-8-13-23-12-3-4-14-24(23)25)30(29)27-15-5-6-16-28(27)33(31)35;1-19-15-16-24-27(17-19)29-25(28-20(2)9-6-10-21(28)3)13-8-14-26(29)30-32(24)34(18-33-30)31-22(4)11-7-12-23(31)5;1-19-16-22(4)28(23(5)17-19)26-14-9-15-27-29(26)24-12-6-7-13-25(24)32-30(27)33-18-34(32)31-20(2)10-8-11-21(31)3;1-19-9-7-12-25-29(19)27-15-16-31-32(27)26-14-8-13-24(30(25)26)28-20(2)17-23(18-21(28)3)22-10-5-4-6-11-22;1-17-9-7-10-18(2)25(17)22-14-8-16-24-26(22)19-11-3-4-12-20(19)27-21-13-5-6-15-23(21)28-29(24)27;1-15-13-18(4)24-22(14-15)25-21(26-27(24)29(6)19(5)28-26)12-11-17(3)23(25)20-10-8-7-9-16(20)2;1-15-10-11-18-20(14-15)23-19(17-7-4-3-6-16(17)2)8-5-9-22(23)25-21(18)12-13-24-25;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;;;;;/h6-18,20-22H,1-5H3;3-18,20H,1-2H3;6-13,15-18H,1-5H3;6-14,16-18H,1-5H3;4-13,15-18H,1-3H3;3-15H,1-2H3;7-11,13-14H,1-6H3;3-8,10-14H,1-2H3;1-4H,(H,8,9);3,6H,1-2H3;;;;;;;;/q8*-1;;;;;;;;;;.
What are the key properties of CID 158575899?
CID 158575899 has a molecular weight of 5085.27 g/mol, XLogP of 64.25, 16 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158575899 is sourced from PubChem (CID 158575899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).