CID 158430209

C202H157FIr8N26O4S-8 — CID 158430209

IUPAC—
SMILESCc1c[c-]c2c(c1)c1cccc(C)c1c1cc(-c3cn(-c4c(C)cccc4C)cn3)nn21.Cc1cc(C)c2c(c1)c1cc(F)c[c-]c1c1nc(-c3nccn3C)cn12.Cc1cc(C)c2c(c1)c1ccc[c-]c1n1nc(-c3cccc(C)n3)cc21.Cc1cc[c-]c2c1c1ccccc1c1cc(-n3c(C)ccc3C)nn21.Cc1ccc(-c2nc3c4[c-]cccc4c4cc(-c5ccccc5)ccc4c3o2)s1.Cc1ccc(-c2nn3c4[c-]cccc4c4c(C)ccc(C)c4c3c2C)o1.Cc1ccc2c(c1)c1c(-c3c(C)cccc3C)cc[c-]c1c1nc(-n3nc(C)cc3C)n(C)c21.Cn1ccnc1-c1cc2c3cc4ccccc4cc3c3ccc[c-]c3n2n1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C30H27N4.C28H23N4.C26H16NOS.C23H15N4.C23H18N3.C23H19N2O.C22H18N3.C21H16FN4.C6H5NO2.8Ir/c1-17-13-14-22-25(15-17)27-23(26-18(2)9-7-10-19(26)3)11-8-12-24(27)28-29(22)33(6)30(31-28)34-21(5)16-20(4)32-34;1-17-11-12-25-22(13-17)21-10-6-7-18(2)27(21)26-14-23(30-32(25)26)24-15-31(16-29-24)28-19(3)8-5-9-20(28)4;1-16-11-14-23(29-16)26-27-24-20-10-6-5-9-19(20)22-15-18(17-7-3-2-4-8-17)12-13-21(22)25(24)28-26;1-26-11-10-24-23(26)20-14-22-19-13-16-7-3-2-6-15(16)12-18(19)17-8-4-5-9-21(17)27(22)25-20;1-14-11-15(2)23-18(12-14)17-8-4-5-10-21(17)26-22(23)13-20(25-26)19-9-6-7-16(3)24-19;1-13-9-10-14(2)21-20(13)17-7-5-6-8-18(17)25-23(21)16(4)22(24-25)19-12-11-15(3)26-19;1-14-7-6-10-19-22(14)18-9-5-4-8-17(18)20-13-21(23-25(19)20)24-15(2)11-12-16(24)3;1-12-8-13(2)19-17(9-12)16-10-14(22)4-5-15(16)20-24-18(11-26(19)20)21-23-6-7-25(21)3;8-6(9)5-3-1-2-4-7-5;;;;;;;;/h7-11,13-16H,1-6H3;5-11,13-16H,1-4H3;2-9,11-15H,1H3;2-8,10-14H,1H3;4-9,11-13H,1-3H3;5-7,9-12H,1-4H3;4-9,11-13H,1-3H3;4,6-11H,1-3H3;1-4H,(H,8,9);;;;;;;;/q8*-1;;;;;;;;;
InChIKeyAIVHJPRTEDSYTR-UHFFFAOYSA-N
MW4601.46 g/mol
LogP48.11
Rot. Bonds12

About CID 158430209

CID 158430209 (PubChem CID 158430209) has the molecular formula C202H157FIr8N26O4S-8 and a molecular weight of 4601.46 g/mol.

Molecular Properties

Compound NameCID 158430209
PubChem CID158430209
Molecular FormulaC202H157FIr8N26O4S-8
Molecular Weight4601.46 g/mol
Exact Mass4604.97
IUPAC Name—
SMILESCc1c[c-]c2c(c1)c1cccc(C)c1c1cc(-c3cn(-c4c(C)cccc4C)cn3)nn21.Cc1cc(C)c2c(c1)c1cc(F)c[c-]c1c1nc(-c3nccn3C)cn12.Cc1cc(C)c2c(c1)c1ccc[c-]c1n1nc(-c3cccc(C)n3)cc21.Cc1cc[c-]c2c1c1ccccc1c1cc(-n3c(C)ccc3C)nn21.Cc1ccc(-c2nc3c4[c-]cccc4c4cc(-c5ccccc5)ccc4c3o2)s1.Cc1ccc(-c2nn3c4[c-]cccc4c4c(C)ccc(C)c4c3c2C)o1.Cc1ccc2c(c1)c1c(-c3c(C)cccc3C)cc[c-]c1c1nc(-n3nc(C)cc3C)n(C)c21.Cn1ccnc1-c1cc2c3cc4ccccc4cc3c3ccc[c-]c3n2n1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C30H27N4.C28H23N4.C26H16NOS.C23H15N4.C23H18N3.C23H19N2O.C22H18N3.C21H16FN4.C6H5NO2.8Ir/c1-17-13-14-22-25(15-17)27-23(26-18(2)9-7-10-19(26)3)11-8-12-24(27)28-29(22)33(6)30(31-28)34-21(5)16-20(4)32-34;1-17-11-12-25-22(13-17)21-10-6-7-18(2)27(21)26-14-23(30-32(25)26)24-15-31(16-29-24)28-19(3)8-5-9-20(28)4;1-16-11-14-23(29-16)26-27-24-20-10-6-5-9-19(20)22-15-18(17-7-3-2-4-8-17)12-13-21(22)25(24)28-26;1-26-11-10-24-23(26)20-14-22-19-13-16-7-3-2-6-15(16)12-18(19)17-8-4-5-9-21(17)27(22)25-20;1-14-11-15(2)23-18(12-14)17-8-4-5-10-21(17)26-22(23)13-20(25-26)19-9-6-7-16(3)24-19;1-13-9-10-14(2)21-20(13)17-7-5-6-8-18(17)25-23(21)16(4)22(24-25)19-12-11-15(3)26-19;1-14-7-6-10-19-22(14)18-9-5-4-8-17(18)20-13-21(23-25(19)20)24-15(2)11-12-16(24)3;1-12-8-13(2)19-17(9-12)16-10-14(22)4-5-15(16)20-24-18(11-26(19)20)21-23-6-7-25(21)3;8-6(9)5-3-1-2-4-7-5;;;;;;;;/h7-11,13-16H,1-6H3;5-11,13-16H,1-4H3;2-9,11-15H,1H3;2-8,10-14H,1H3;4-9,11-13H,1-3H3;5-7,9-12H,1-4H3;4-9,11-13H,1-3H3;4,6-11H,1-3H3;1-4H,(H,8,9);;;;;;;;/q8*-1;;;;;;;;;
InChIKeyAIVHJPRTEDSYTR-UHFFFAOYSA-N
XLogP48.11
TPSA300.08 Ų
H-Bond Donors1
H-Bond Acceptors30
Rotatable Bonds12
Heavy Atoms242
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004601.46
LogP ≤ 548.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_E(5)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158430209?
The IUPAC name of CID 158430209 (CID 158430209) is not available.
What is the SMILES notation for CID 158430209?
The canonical SMILES for CID 158430209 is Cc1c[c-]c2c(c1)c1cccc(C)c1c1cc(-c3cn(-c4c(C)cccc4C)cn3)nn21.Cc1cc(C)c2c(c1)c1cc(F)c[c-]c1c1nc(-c3nccn3C)cn12.Cc1cc(C)c2c(c1)c1ccc[c-]c1n1nc(-c3cccc(C)n3)cc21.Cc1cc[c-]c2c1c1ccccc1c1cc(-n3c(C)ccc3C)nn21.Cc1ccc(-c2nc3c4[c-]cccc4c4cc(-c5ccccc5)ccc4c3o2)s1.Cc1ccc(-c2nn3c4[c-]cccc4c4c(C)ccc(C)c4c3c2C)o1.Cc1ccc2c(c1)c1c(-c3c(C)cccc3C)cc[c-]c1c1nc(-n3nc(C)cc3C)n(C)c21.Cn1ccnc1-c1cc2c3cc4ccccc4cc3c3ccc[c-]c3n2n1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 158430209?
The InChIKey is AIVHJPRTEDSYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N4.C28H23N4.C26H16NOS.C23H15N4.C23H18N3.C23H19N2O.C22H18N3.C21H16FN4.C6H5NO2.8Ir/c1-17-13-14-22-25(15-17)27-23(26-18(2)9-7-10-19(26)3)11-8-12-24(27)28-29(22)33(6)30(31-28)34-21(5)16-20(4)32-34;1-17-11-12-25-22(13-17)21-10-6-7-18(2)27(21)26-14-23(30-32(25)26)24-15-31(16-29-24)28-19(3)8-5-9-20(28)4;1-16-11-14-23(29-16)26-27-24-20-10-6-5-9-19(20)22-15-18(17-7-3-2-4-8-17)12-13-21(22)25(24)28-26;1-26-11-10-24-23(26)20-14-22-19-13-16-7-3-2-6-15(16)12-18(19)17-8-4-5-9-21(17)27(22)25-20;1-14-11-15(2)23-18(12-14)17-8-4-5-10-21(17)26-22(23)13-20(25-26)19-9-6-7-16(3)24-19;1-13-9-10-14(2)21-20(13)17-7-5-6-8-18(17)25-23(21)16(4)22(24-25)19-12-11-15(3)26-19;1-14-7-6-10-19-22(14)18-9-5-4-8-17(18)20-13-21(23-25(19)20)24-15(2)11-12-16(24)3;1-12-8-13(2)19-17(9-12)16-10-14(22)4-5-15(16)20-24-18(11-26(19)20)21-23-6-7-25(21)3;8-6(9)5-3-1-2-4-7-5;;;;;;;;/h7-11,13-16H,1-6H3;5-11,13-16H,1-4H3;2-9,11-15H,1H3;2-8,10-14H,1H3;4-9,11-13H,1-3H3;5-7,9-12H,1-4H3;4-9,11-13H,1-3H3;4,6-11H,1-3H3;1-4H,(H,8,9);;;;;;;;/q8*-1;;;;;;;;;.
What are the key properties of CID 158430209?
CID 158430209 has a molecular weight of 4601.46 g/mol, XLogP of 48.11, 12 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158430209 is sourced from PubChem (CID 158430209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).