CID 158211154

C105H68Al2IrN18O3P- — CID 158211154

IUPAC—
SMILESCc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1cccnc1-c1[c-]cccc1.[AlH]Oc1cccc2cccnc12.[C-]#[N+]c1nc2c(nc1C#N)c1nc(C#N)c(C#N)nc1c1nc([N+]#[C-])c([N+]#[C-])nc21.[H]/P=N/[2H].[Ir].c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C44H32N2.C18N12.C12H10N.C12H10O.C10H9NO.C9H7NO.2Al.Ir.H2NP.H/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-22-16-9(6-21)27-12-10-11(26-8(5-20)7(4-19)25-10)14-15(13(12)28-16)30-18(24-3)17(23-2)29-14;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;1-2;/h1-32H;;2-7,9H,1H3;1-9,13H;2-6,12H,1H3;1-6,11H;;;;1-2H;/q;;-1;;;;+1;+2;;;/p-3/i/hD
InChIKeyNAYFVNJOKCIMMA-DYCDLGHISA-K
MW1907.98 g/mol
LogP25.76
Rot. Bonds14

About CID 158211154

CID 158211154 (PubChem CID 158211154) has the molecular formula C105H68Al2IrN18O3P- and a molecular weight of 1907.98 g/mol.

Molecular Properties

Compound NameCID 158211154
PubChem CID158211154
Molecular FormulaC105H68Al2IrN18O3P-
Molecular Weight1907.98 g/mol
Exact Mass1907.48
IUPAC Name—
SMILESCc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1cccnc1-c1[c-]cccc1.[AlH]Oc1cccc2cccnc12.[C-]#[N+]c1nc2c(nc1C#N)c1nc(C#N)c(C#N)nc1c1nc([N+]#[C-])c([N+]#[C-])nc21.[H]/P=N/[2H].[Ir].c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C44H32N2.C18N12.C12H10N.C12H10O.C10H9NO.C9H7NO.2Al.Ir.H2NP.H/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-22-16-9(6-21)27-12-10-11(26-8(5-20)7(4-19)25-10)14-15(13(12)28-16)30-18(24-3)17(23-2)29-14;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;1-2;/h1-32H;;2-7,9H,1H3;1-9,13H;2-6,12H,1H3;1-6,11H;;;;1-2H;/q;;-1;;;;+1;+2;;;/p-3/i/hD
InChIKeyNAYFVNJOKCIMMA-DYCDLGHISA-K
XLogP25.76
TPSA258.48 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001907.98
LogP ≤ 525.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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 158211154?
The IUPAC name of CID 158211154 (CID 158211154) is not available.
What is the SMILES notation for CID 158211154?
The canonical SMILES for CID 158211154 is Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1cccnc1-c1[c-]cccc1.[AlH]Oc1cccc2cccnc12.[C-]#[N+]c1nc2c(nc1C#N)c1nc(C#N)c(C#N)nc1c1nc([N+]#[C-])c([N+]#[C-])nc21.[H]/P=N/[2H].[Ir].c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.
What is the InChIKey of CID 158211154?
The InChIKey is NAYFVNJOKCIMMA-DYCDLGHISA-K. The full InChI is InChI=1S/C44H32N2.C18N12.C12H10N.C12H10O.C10H9NO.C9H7NO.2Al.Ir.H2NP.H/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-22-16-9(6-21)27-12-10-11(26-8(5-20)7(4-19)25-10)14-15(13(12)28-16)30-18(24-3)17(23-2)29-14;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;1-2;/h1-32H;;2-7,9H,1H3;1-9,13H;2-6,12H,1H3;1-6,11H;;;;1-2H;/q;;-1;;;;+1;+2;;;/p-3/i/hD.
What are the key properties of CID 158211154?
CID 158211154 has a molecular weight of 1907.98 g/mol, XLogP of 25.76, 14 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158211154 is sourced from PubChem (CID 158211154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).