CID 170658853

C82H94IrN2O2S2-2 — CID 170658853

IUPAC—
SMILESCC(C)(C)Cc1ccc2c(c1)cc1c3c(nccc32)-c2[c-]c3ccccc3c(CC(C)(C)C)c2S1.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1ccc2c(CC(C)(C)C)c3c([c-]c2c1)-c1nccc2c1c(cc1cc(CC(C)(C)C)ccc12)S3.[Ir]
InChIInChI=1S/C34H34NS.C33H32NS.C15H28O2.Ir/c1-20-8-10-25-22(14-20)16-27-31-30-26(12-13-35-31)24-11-9-21(18-33(2,3)4)15-23(24)17-29(30)36-32(27)28(25)19-34(5,6)7;1-32(2,3)18-20-11-12-24-22(15-20)17-28-29-25(24)13-14-34-30(29)26-16-21-9-7-8-10-23(21)27(31(26)35-28)19-33(4,5)6;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-15,17H,18-19H2,1-7H3;7-15,17H,18-19H2,1-6H3;11,16H,7-10H2,1-6H3;/q2*-1;;/b;;12-11-;
InChIKeyWXUSWDBOXOZEFD-OPOCARAMSA-N
MW1396.02 g/mol
LogP24.26
Rot. Bonds11

About CID 170658853

CID 170658853 (PubChem CID 170658853) has the molecular formula C82H94IrN2O2S2-2 and a molecular weight of 1396.02 g/mol.

Molecular Properties

Compound NameCID 170658853
PubChem CID170658853
Molecular FormulaC82H94IrN2O2S2-2
Molecular Weight1396.02 g/mol
Exact Mass1395.64
IUPAC Name—
SMILESCC(C)(C)Cc1ccc2c(c1)cc1c3c(nccc32)-c2[c-]c3ccccc3c(CC(C)(C)C)c2S1.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1ccc2c(CC(C)(C)C)c3c([c-]c2c1)-c1nccc2c1c(cc1cc(CC(C)(C)C)ccc12)S3.[Ir]
InChIInChI=1S/C34H34NS.C33H32NS.C15H28O2.Ir/c1-20-8-10-25-22(14-20)16-27-31-30-26(12-13-35-31)24-11-9-21(18-33(2,3)4)15-23(24)17-29(30)36-32(27)28(25)19-34(5,6)7;1-32(2,3)18-20-11-12-24-22(15-20)17-28-29-25(24)13-14-34-30(29)26-16-21-9-7-8-10-23(21)27(31(26)35-28)19-33(4,5)6;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-15,17H,18-19H2,1-7H3;7-15,17H,18-19H2,1-6H3;11,16H,7-10H2,1-6H3;/q2*-1;;/b;;12-11-;
InChIKeyWXUSWDBOXOZEFD-OPOCARAMSA-N
XLogP24.26
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001396.02
LogP ≤ 524.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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_3', 'substructure': 'N/A'}

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Related Compounds

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CID 170659163
CID 170658484
CID 170658484
CID 170658587
CID 170658587
CID 170659204
CID 170659204
CID 168733230
CID 168733230
CID 172545523
CID 172545523
CID 170658904
CID 170658904
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CID 162482642

Frequently Asked Questions

What is the IUPAC name of CID 170658853?
The IUPAC name of CID 170658853 (CID 170658853) is not available.
What is the SMILES notation for CID 170658853?
The canonical SMILES for CID 170658853 is CC(C)(C)Cc1ccc2c(c1)cc1c3c(nccc32)-c2[c-]c3ccccc3c(CC(C)(C)C)c2S1.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1ccc2c(CC(C)(C)C)c3c([c-]c2c1)-c1nccc2c1c(cc1cc(CC(C)(C)C)ccc12)S3.[Ir].
What is the InChIKey of CID 170658853?
The InChIKey is WXUSWDBOXOZEFD-OPOCARAMSA-N. The full InChI is InChI=1S/C34H34NS.C33H32NS.C15H28O2.Ir/c1-20-8-10-25-22(14-20)16-27-31-30-26(12-13-35-31)24-11-9-21(18-33(2,3)4)15-23(24)17-29(30)36-32(27)28(25)19-34(5,6)7;1-32(2,3)18-20-11-12-24-22(15-20)17-28-29-25(24)13-14-34-30(29)26-16-21-9-7-8-10-23(21)27(31(26)35-28)19-33(4,5)6;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-15,17H,18-19H2,1-7H3;7-15,17H,18-19H2,1-6H3;11,16H,7-10H2,1-6H3;/q2*-1;;/b;;12-11-;.
What are the key properties of CID 170658853?
CID 170658853 has a molecular weight of 1396.02 g/mol, XLogP of 24.26, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170658853 is sourced from PubChem (CID 170658853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).