CID 158826859

C189H186Ir3N6O6-6 — CID 158826859

IUPAC—
SMILESCc1[c-]c2cc(c1)CCCCCCCCc1cc(C)[c-]c(c1)-c1nccc3c(cccc13)Cc1ccc(cc1)CCCC(O)=CC(=O)CCCc1ccc(cc1)Cc1cccc3c-2nccc13.Cc1[c-]c2cc(c1)CCc1ccc(cc1)CCc1cc(C)[c-]c(c1)-c1nccc3c(cccc13)CCCCCCCCC(O)=CC(=O)CCCCCCCCc1cccc3c-2nccc13.Cc1[c-]c2cc(c1)CCc1ccc(cc1)CCc1cc(C)[c-]c(c1)-c1nccc3c(cccc13)Cc1ccc(cc1)CCCC(O)=CC(=O)CCCc1ccc(cc1)Cc1cccc3c-2nccc13.[Ir].[Ir].[Ir]
InChIInChI=1S/C65H58N2O2.C63H62N2O2.C61H66N2O2.3Ir/c1-44-35-52-29-23-48-15-17-49(18-16-48)24-30-53-36-45(2)38-57(42-53)65-63-14-6-10-55(61(63)32-34-67-65)40-51-27-21-47(22-28-51)8-4-12-59(69)43-58(68)11-3-7-46-19-25-50(26-20-46)39-54-9-5-13-62-60(54)31-33-66-64(62)56(37-44)41-52;1-44-35-50-13-7-5-3-4-6-8-14-51-36-45(2)38-55(42-51)63-61-22-12-18-53(59(61)32-34-65-63)40-49-29-25-47(26-30-49)16-10-20-57(67)43-56(66)19-9-15-46-23-27-48(28-24-46)39-52-17-11-21-60-58(52)31-33-64-62(60)54(37-44)41-50;1-44-37-48-31-29-46-25-27-47(28-26-46)30-32-49-38-45(2)40-53(42-49)61-59-24-16-20-51(57(59)34-36-63-61)18-12-8-4-6-10-14-22-55(65)43-54(64)21-13-9-5-3-7-11-17-50-19-15-23-58-56(50)33-35-62-60(58)52(39-44)41-48;;;/h5-6,9-10,13-22,25-28,31-36,41-43,68H,3-4,7-8,11-12,23-24,29-30,39-40H2,1-2H3;11-12,17-18,21-36,41-43,66H,3-10,13-16,19-20,39-40H2,1-2H3;15-16,19-20,23-28,33-38,41-43,64H,3-14,17-18,21-22,29-32H2,1-2H3;;;/q3*-2;;;
InChIKeyPEVBXVLRMWTRES-UHFFFAOYSA-N
MW3214.25 g/mol
LogP45.54
Rot. Bonds

About CID 158826859

CID 158826859 (PubChem CID 158826859) has the molecular formula C189H186Ir3N6O6-6 and a molecular weight of 3214.25 g/mol.

Molecular Properties

Compound NameCID 158826859
PubChem CID158826859
Molecular FormulaC189H186Ir3N6O6-6
Molecular Weight3214.25 g/mol
Exact Mass3214.34
IUPAC Name—
SMILESCc1[c-]c2cc(c1)CCCCCCCCc1cc(C)[c-]c(c1)-c1nccc3c(cccc13)Cc1ccc(cc1)CCCC(O)=CC(=O)CCCc1ccc(cc1)Cc1cccc3c-2nccc13.Cc1[c-]c2cc(c1)CCc1ccc(cc1)CCc1cc(C)[c-]c(c1)-c1nccc3c(cccc13)CCCCCCCCC(O)=CC(=O)CCCCCCCCc1cccc3c-2nccc13.Cc1[c-]c2cc(c1)CCc1ccc(cc1)CCc1cc(C)[c-]c(c1)-c1nccc3c(cccc13)Cc1ccc(cc1)CCCC(O)=CC(=O)CCCc1ccc(cc1)Cc1cccc3c-2nccc13.[Ir].[Ir].[Ir]
InChIInChI=1S/C65H58N2O2.C63H62N2O2.C61H66N2O2.3Ir/c1-44-35-52-29-23-48-15-17-49(18-16-48)24-30-53-36-45(2)38-57(42-53)65-63-14-6-10-55(61(63)32-34-67-65)40-51-27-21-47(22-28-51)8-4-12-59(69)43-58(68)11-3-7-46-19-25-50(26-20-46)39-54-9-5-13-62-60(54)31-33-66-64(62)56(37-44)41-52;1-44-35-50-13-7-5-3-4-6-8-14-51-36-45(2)38-55(42-51)63-61-22-12-18-53(59(61)32-34-65-63)40-49-29-25-47(26-30-49)16-10-20-57(67)43-56(66)19-9-15-46-23-27-48(28-24-46)39-52-17-11-21-60-58(52)31-33-64-62(60)54(37-44)41-50;1-44-37-48-31-29-46-25-27-47(28-26-46)30-32-49-38-45(2)40-53(42-49)61-59-24-16-20-51(57(59)34-36-63-61)18-12-8-4-6-10-14-22-55(65)43-54(64)21-13-9-5-3-7-11-17-50-19-15-23-58-56(50)33-35-62-60(58)52(39-44)41-48;;;/h5-6,9-10,13-22,25-28,31-36,41-43,68H,3-4,7-8,11-12,23-24,29-30,39-40H2,1-2H3;11-12,17-18,21-36,41-43,66H,3-10,13-16,19-20,39-40H2,1-2H3;15-16,19-20,23-28,33-38,41-43,64H,3-14,17-18,21-22,29-32H2,1-2H3;;;/q3*-2;;;
InChIKeyPEVBXVLRMWTRES-UHFFFAOYSA-N
XLogP45.54
TPSA189.24 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms204
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003214.25
LogP ≤ 545.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158826859?
The IUPAC name of CID 158826859 (CID 158826859) is not available.
What is the SMILES notation for CID 158826859?
The canonical SMILES for CID 158826859 is Cc1[c-]c2cc(c1)CCCCCCCCc1cc(C)[c-]c(c1)-c1nccc3c(cccc13)Cc1ccc(cc1)CCCC(O)=CC(=O)CCCc1ccc(cc1)Cc1cccc3c-2nccc13.Cc1[c-]c2cc(c1)CCc1ccc(cc1)CCc1cc(C)[c-]c(c1)-c1nccc3c(cccc13)CCCCCCCCC(O)=CC(=O)CCCCCCCCc1cccc3c-2nccc13.Cc1[c-]c2cc(c1)CCc1ccc(cc1)CCc1cc(C)[c-]c(c1)-c1nccc3c(cccc13)Cc1ccc(cc1)CCCC(O)=CC(=O)CCCc1ccc(cc1)Cc1cccc3c-2nccc13.[Ir].[Ir].[Ir].
What is the InChIKey of CID 158826859?
The InChIKey is PEVBXVLRMWTRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H58N2O2.C63H62N2O2.C61H66N2O2.3Ir/c1-44-35-52-29-23-48-15-17-49(18-16-48)24-30-53-36-45(2)38-57(42-53)65-63-14-6-10-55(61(63)32-34-67-65)40-51-27-21-47(22-28-51)8-4-12-59(69)43-58(68)11-3-7-46-19-25-50(26-20-46)39-54-9-5-13-62-60(54)31-33-66-64(62)56(37-44)41-52;1-44-35-50-13-7-5-3-4-6-8-14-51-36-45(2)38-55(42-51)63-61-22-12-18-53(59(61)32-34-65-63)40-49-29-25-47(26-30-49)16-10-20-57(67)43-56(66)19-9-15-46-23-27-48(28-24-46)39-52-17-11-21-60-58(52)31-33-64-62(60)54(37-44)41-50;1-44-37-48-31-29-46-25-27-47(28-26-46)30-32-49-38-45(2)40-53(42-49)61-59-24-16-20-51(57(59)34-36-63-61)18-12-8-4-6-10-14-22-55(65)43-54(64)21-13-9-5-3-7-11-17-50-19-15-23-58-56(50)33-35-62-60(58)52(39-44)41-48;;;/h5-6,9-10,13-22,25-28,31-36,41-43,68H,3-4,7-8,11-12,23-24,29-30,39-40H2,1-2H3;11-12,17-18,21-36,41-43,66H,3-10,13-16,19-20,39-40H2,1-2H3;15-16,19-20,23-28,33-38,41-43,64H,3-14,17-18,21-22,29-32H2,1-2H3;;;/q3*-2;;;.
What are the key properties of CID 158826859?
CID 158826859 has a molecular weight of 3214.25 g/mol, XLogP of 45.54, 0 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158826859 is sourced from PubChem (CID 158826859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).