CID 158433555

C138H96AlIr3N15OS2-5 — CID 158433555

IUPAC—
SMILESCc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.[AlH]Oc1cccc2cccnc12.[Ir].[Ir].[Ir].[c-]1ccc(-c2ccsc2)cc1-c1ccccn1.[c-]1ccc(-c2csc3ccccc23)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccccc2-n2c(-c3cc(-c4nc5cccnc5n4-c4ccccc4-c4ccccc4)cc(-c4nc5cccnc5n4-c4ccccc4-c4ccccc4)c3)nc3cccnc32)cc1
InChIInChI=1S/C60H39N9.C19H12NS.C15H10NS.2C12H10N.C11H8N.C9H7NO.Al.3Ir.H/c1-4-19-40(20-5-1)46-25-10-13-31-52(46)67-55(64-49-28-16-34-61-58(49)67)43-37-44(56-65-50-29-17-35-62-59(50)68(56)53-32-14-11-26-47(53)41-21-6-2-7-22-41)39-45(38-43)57-66-51-30-18-36-63-60(51)69(57)54-33-15-12-27-48(54)42-23-8-3-9-24-42;1-2-10-19-16(8-1)17(13-21-19)14-6-5-7-15(12-14)18-9-3-4-11-20-18;1-2-8-16-15(6-1)13-5-3-4-12(10-13)14-7-9-17-11-14;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;;/h1-39H;1-6,8-13H;1-4,6-11H;2*2-7,9H,1H3;1-6,8-9H;1-6,11H;;;;;/q;5*-1;;+1;;;;/p-1
InChIKeyKBPXWRYBEYOYCR-UHFFFAOYSA-M
MW2648.16 g/mol
LogP33.28
Rot. Bonds17

About CID 158433555

CID 158433555 (PubChem CID 158433555) has the molecular formula C138H96AlIr3N15OS2-5 and a molecular weight of 2648.16 g/mol.

Molecular Properties

Compound NameCID 158433555
PubChem CID158433555
Molecular FormulaC138H96AlIr3N15OS2-5
Molecular Weight2648.16 g/mol
Exact Mass2648.61
IUPAC Name—
SMILESCc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.[AlH]Oc1cccc2cccnc12.[Ir].[Ir].[Ir].[c-]1ccc(-c2ccsc2)cc1-c1ccccn1.[c-]1ccc(-c2csc3ccccc23)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccccc2-n2c(-c3cc(-c4nc5cccnc5n4-c4ccccc4-c4ccccc4)cc(-c4nc5cccnc5n4-c4ccccc4-c4ccccc4)c3)nc3cccnc32)cc1
InChIInChI=1S/C60H39N9.C19H12NS.C15H10NS.2C12H10N.C11H8N.C9H7NO.Al.3Ir.H/c1-4-19-40(20-5-1)46-25-10-13-31-52(46)67-55(64-49-28-16-34-61-58(49)67)43-37-44(56-65-50-29-17-35-62-59(50)68(56)53-32-14-11-26-47(53)41-21-6-2-7-22-41)39-45(38-43)57-66-51-30-18-36-63-60(51)69(57)54-33-15-12-27-48(54)42-23-8-3-9-24-42;1-2-10-19-16(8-1)17(13-21-19)14-6-5-7-15(12-14)18-9-3-4-11-20-18;1-2-8-16-15(6-1)13-5-3-4-12(10-13)14-7-9-17-11-14;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;;/h1-39H;1-6,8-13H;1-4,6-11H;2*2-7,9H,1H3;1-6,8-9H;1-6,11H;;;;;/q;5*-1;;+1;;;;/p-1
InChIKeyKBPXWRYBEYOYCR-UHFFFAOYSA-M
XLogP33.28
TPSA178.70 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002648.16
LogP ≤ 533.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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 158433555?
The IUPAC name of CID 158433555 (CID 158433555) is not available.
What is the SMILES notation for CID 158433555?
The canonical SMILES for CID 158433555 is Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.[AlH]Oc1cccc2cccnc12.[Ir].[Ir].[Ir].[c-]1ccc(-c2ccsc2)cc1-c1ccccn1.[c-]1ccc(-c2csc3ccccc23)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccccc2-n2c(-c3cc(-c4nc5cccnc5n4-c4ccccc4-c4ccccc4)cc(-c4nc5cccnc5n4-c4ccccc4-c4ccccc4)c3)nc3cccnc32)cc1.
What is the InChIKey of CID 158433555?
The InChIKey is KBPXWRYBEYOYCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C60H39N9.C19H12NS.C15H10NS.2C12H10N.C11H8N.C9H7NO.Al.3Ir.H/c1-4-19-40(20-5-1)46-25-10-13-31-52(46)67-55(64-49-28-16-34-61-58(49)67)43-37-44(56-65-50-29-17-35-62-59(50)68(56)53-32-14-11-26-47(53)41-21-6-2-7-22-41)39-45(38-43)57-66-51-30-18-36-63-60(51)69(57)54-33-15-12-27-48(54)42-23-8-3-9-24-42;1-2-10-19-16(8-1)17(13-21-19)14-6-5-7-15(12-14)18-9-3-4-11-20-18;1-2-8-16-15(6-1)13-5-3-4-12(10-13)14-7-9-17-11-14;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;;/h1-39H;1-6,8-13H;1-4,6-11H;2*2-7,9H,1H3;1-6,8-9H;1-6,11H;;;;;/q;5*-1;;+1;;;;/p-1.
What are the key properties of CID 158433555?
CID 158433555 has a molecular weight of 2648.16 g/mol, XLogP of 33.28, 17 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158433555 is sourced from PubChem (CID 158433555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).