CID 158041702

C221H172Ir10N24O3S-10 — CID 158041702

IUPAC—
SMILESCC(=O)C=C(C)O.Cc1cc(C)c2c(c1)c1c(C)cc[c-]c1n1ncc(C)c21.Cc1cc(C)c2c(c1)c1ccc[c-]c1c1nc(-c3cccc(C)n3)cn12.Cc1cc(C)c2c(c1)c1ccc[c-]c1n1ncc(C)c21.Cc1ccc(-c2cn3c(n2)c2[c-]cccc2c2c(C)ccc(C)c23)o1.Cc1ccc(-c2cn3c4ccc(-c5ccccc5)cc4c4ccc[c-]c4c3n2)s1.Cc1ccc(C)n1-c1cn2c3ccccc3c3ccc[c-]c3c2n1.Cc1cccc(C)c1-c1cc(C)c2c(c1)c1ccc[c-]c1n1ncc(C)c21.Cc1ccccc1-c1cc[c-]c2c1c1ccccc1c1c(C)cnn21.Cc1cnn2c3[c-]cccc3c3ccccc3c12.Cn1ccnc1-c1cn2c3cc4ccccc4cc3c3ccc[c-]c3c2n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C26H17N2S.C25H21N2.C23H15N4.C23H18N3.C23H17N2.C22H17N2O.C21H16N3.C19H17N2.C18H15N2.C16H11N2.C5H8O2.10Ir/c1-17-11-14-25(29-17)23-16-28-24-13-12-19(18-7-3-2-4-8-18)15-22(24)20-9-5-6-10-21(20)26(28)27-23;1-15-8-7-9-16(2)23(15)19-12-17(3)24-21(13-19)20-10-5-6-11-22(20)27-25(24)18(4)14-26-27;1-26-11-10-24-23(26)20-14-27-21-13-16-7-3-2-6-15(16)12-19(21)17-8-4-5-9-18(17)22(27)25-20;1-14-11-15(2)22-19(12-14)17-8-4-5-9-18(17)23-25-21(13-26(22)23)20-10-6-7-16(3)24-20;1-15-8-3-4-9-17(15)18-12-7-13-21-22(18)19-10-5-6-11-20(19)23-16(2)14-24-25(21)23;1-13-8-9-14(2)21-20(13)16-6-4-5-7-17(16)22-23-18(12-24(21)22)19-11-10-15(3)25-19;1-14-11-12-15(2)24(14)20-13-23-19-10-6-5-8-17(19)16-7-3-4-9-18(16)21(23)22-20;1-11-8-13(3)18-15(9-11)17-12(2)6-5-7-16(17)21-19(18)14(4)10-20-21;1-11-8-12(2)17-15(9-11)14-6-4-5-7-16(14)20-18(17)13(3)10-19-20;1-11-10-17-18-15-9-5-4-7-13(15)12-6-2-3-8-14(12)16(11)18;1-4(6)3-5(2)7;;;;;;;;;;/h2-9,11-16H,1H3;5-10,12-14H,1-4H3;2-8,10-14H,1H3;4-8,10-13H,1-3H3;3-12,14H,1-2H3;4-6,8-12H,1-3H3;3-8,10-13H,1-2H3;5-6,8-10H,1-4H3;4-6,8-10H,1-3H3;2-8,10H,1H3;3,6H,1-2H3;;;;;;;;;;/q10*-1;;;;;;;;;;;
InChIKeyKNYUURCRMOYSCT-UHFFFAOYSA-N
MW5166.21 g/mol
LogP53.91
Rot. Bonds9

About CID 158041702

CID 158041702 (PubChem CID 158041702) has the molecular formula C221H172Ir10N24O3S-10 and a molecular weight of 5166.21 g/mol.

Molecular Properties

Compound NameCID 158041702
PubChem CID158041702
Molecular FormulaC221H172Ir10N24O3S-10
Molecular Weight5166.21 g/mol
Exact Mass5171.01
IUPAC Name—
SMILESCC(=O)C=C(C)O.Cc1cc(C)c2c(c1)c1c(C)cc[c-]c1n1ncc(C)c21.Cc1cc(C)c2c(c1)c1ccc[c-]c1c1nc(-c3cccc(C)n3)cn12.Cc1cc(C)c2c(c1)c1ccc[c-]c1n1ncc(C)c21.Cc1ccc(-c2cn3c(n2)c2[c-]cccc2c2c(C)ccc(C)c23)o1.Cc1ccc(-c2cn3c4ccc(-c5ccccc5)cc4c4ccc[c-]c4c3n2)s1.Cc1ccc(C)n1-c1cn2c3ccccc3c3ccc[c-]c3c2n1.Cc1cccc(C)c1-c1cc(C)c2c(c1)c1ccc[c-]c1n1ncc(C)c21.Cc1ccccc1-c1cc[c-]c2c1c1ccccc1c1c(C)cnn21.Cc1cnn2c3[c-]cccc3c3ccccc3c12.Cn1ccnc1-c1cn2c3cc4ccccc4cc3c3ccc[c-]c3c2n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C26H17N2S.C25H21N2.C23H15N4.C23H18N3.C23H17N2.C22H17N2O.C21H16N3.C19H17N2.C18H15N2.C16H11N2.C5H8O2.10Ir/c1-17-11-14-25(29-17)23-16-28-24-13-12-19(18-7-3-2-4-8-18)15-22(24)20-9-5-6-10-21(20)26(28)27-23;1-15-8-7-9-16(2)23(15)19-12-17(3)24-21(13-19)20-10-5-6-11-22(20)27-25(24)18(4)14-26-27;1-26-11-10-24-23(26)20-14-27-21-13-16-7-3-2-6-15(16)12-19(21)17-8-4-5-9-18(17)22(27)25-20;1-14-11-15(2)22-19(12-14)17-8-4-5-9-18(17)23-25-21(13-26(22)23)20-10-6-7-16(3)24-20;1-15-8-3-4-9-17(15)18-12-7-13-21-22(18)19-10-5-6-11-20(19)23-16(2)14-24-25(21)23;1-13-8-9-14(2)21-20(13)16-6-4-5-7-17(16)22-23-18(12-24(21)22)19-11-10-15(3)25-19;1-14-11-12-15(2)24(14)20-13-23-19-10-6-5-8-17(19)16-7-3-4-9-18(16)21(23)22-20;1-11-8-13(3)18-15(9-11)17-12(2)6-5-7-16(17)21-19(18)14(4)10-20-21;1-11-8-12(2)17-15(9-11)14-6-4-5-7-16(14)20-18(17)13(3)10-19-20;1-11-10-17-18-15-9-5-4-7-13(15)12-6-2-3-8-14(12)16(11)18;1-4(6)3-5(2)7;;;;;;;;;;/h2-9,11-16H,1H3;5-10,12-14H,1-4H3;2-8,10-14H,1H3;4-8,10-13H,1-3H3;3-12,14H,1-2H3;4-6,8-12H,1-3H3;3-8,10-13H,1-2H3;5-6,8-10H,1-4H3;4-6,8-10H,1-3H3;2-8,10H,1H3;3,6H,1-2H3;;;;;;;;;;/q10*-1;;;;;;;;;;;
InChIKeyKNYUURCRMOYSCT-UHFFFAOYSA-N
XLogP53.91
TPSA259.08 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds9
Heavy Atoms259
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005166.21
LogP ≤ 553.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 158041702?
The IUPAC name of CID 158041702 (CID 158041702) is not available.
What is the SMILES notation for CID 158041702?
The canonical SMILES for CID 158041702 is CC(=O)C=C(C)O.Cc1cc(C)c2c(c1)c1c(C)cc[c-]c1n1ncc(C)c21.Cc1cc(C)c2c(c1)c1ccc[c-]c1c1nc(-c3cccc(C)n3)cn12.Cc1cc(C)c2c(c1)c1ccc[c-]c1n1ncc(C)c21.Cc1ccc(-c2cn3c(n2)c2[c-]cccc2c2c(C)ccc(C)c23)o1.Cc1ccc(-c2cn3c4ccc(-c5ccccc5)cc4c4ccc[c-]c4c3n2)s1.Cc1ccc(C)n1-c1cn2c3ccccc3c3ccc[c-]c3c2n1.Cc1cccc(C)c1-c1cc(C)c2c(c1)c1ccc[c-]c1n1ncc(C)c21.Cc1ccccc1-c1cc[c-]c2c1c1ccccc1c1c(C)cnn21.Cc1cnn2c3[c-]cccc3c3ccccc3c12.Cn1ccnc1-c1cn2c3cc4ccccc4cc3c3ccc[c-]c3c2n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 158041702?
The InChIKey is KNYUURCRMOYSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N2S.C25H21N2.C23H15N4.C23H18N3.C23H17N2.C22H17N2O.C21H16N3.C19H17N2.C18H15N2.C16H11N2.C5H8O2.10Ir/c1-17-11-14-25(29-17)23-16-28-24-13-12-19(18-7-3-2-4-8-18)15-22(24)20-9-5-6-10-21(20)26(28)27-23;1-15-8-7-9-16(2)23(15)19-12-17(3)24-21(13-19)20-10-5-6-11-22(20)27-25(24)18(4)14-26-27;1-26-11-10-24-23(26)20-14-27-21-13-16-7-3-2-6-15(16)12-19(21)17-8-4-5-9-18(17)22(27)25-20;1-14-11-15(2)22-19(12-14)17-8-4-5-9-18(17)23-25-21(13-26(22)23)20-10-6-7-16(3)24-20;1-15-8-3-4-9-17(15)18-12-7-13-21-22(18)19-10-5-6-11-20(19)23-16(2)14-24-25(21)23;1-13-8-9-14(2)21-20(13)16-6-4-5-7-17(16)22-23-18(12-24(21)22)19-11-10-15(3)25-19;1-14-11-12-15(2)24(14)20-13-23-19-10-6-5-8-17(19)16-7-3-4-9-18(16)21(23)22-20;1-11-8-13(3)18-15(9-11)17-12(2)6-5-7-16(17)21-19(18)14(4)10-20-21;1-11-8-12(2)17-15(9-11)14-6-4-5-7-16(14)20-18(17)13(3)10-19-20;1-11-10-17-18-15-9-5-4-7-13(15)12-6-2-3-8-14(12)16(11)18;1-4(6)3-5(2)7;;;;;;;;;;/h2-9,11-16H,1H3;5-10,12-14H,1-4H3;2-8,10-14H,1H3;4-8,10-13H,1-3H3;3-12,14H,1-2H3;4-6,8-12H,1-3H3;3-8,10-13H,1-2H3;5-6,8-10H,1-4H3;4-6,8-10H,1-3H3;2-8,10H,1H3;3,6H,1-2H3;;;;;;;;;;/q10*-1;;;;;;;;;;;.
What are the key properties of CID 158041702?
CID 158041702 has a molecular weight of 5166.21 g/mol, XLogP of 53.91, 9 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158041702 is sourced from PubChem (CID 158041702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).