CID 161259983

C148H108Al3IrN9O6Si- — CID 161259983

IUPAC—

SMILESCc1ccc2cccc(O[Al]O[Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[AlH]Oc1cccc2cccnc12.[Ir].[c-]1ccccc1-n1cccn1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc2oc3ccc(-n4c5ccccc5c5ccccc54)cc3c2c1

InChIInChI=1S/C44H32N2.C36H22N2O.C18H15OSi.C12H10O.2C10H9NO.C9H7N2.C9H7NO.3Al.Ir.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;1-5-13-31-25(9-1)26-10-2-6-14-32(26)37(31)23-17-19-35-29(21-23)30-22-24(18-20-36(30)39-35)38-33-15-7-3-11-27(33)28-12-4-8-16-34(28)38;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;1-2-5-9(6-3-1)11-8-4-7-10-11;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;;/h1-32H;1-22H;1-15H;1-9,13H;2*2-6,12H,1H3;1-5,7-8H;1-6,11H;;;;;/q;;-1;;;;-1;;+1;2*+2;;/p-4

InChIKeyHGQZMUDNGSQQNW-UHFFFAOYSA-J

MW2409.80 g/mol

LogP34.82

Rot. Bonds23

About CID 161259983

CID 161259983 (PubChem CID 161259983) has the molecular formula C148H108Al3IrN9O6Si- and a molecular weight of 2409.80 g/mol.

Molecular Properties

Compound Name	CID 161259983
PubChem CID	161259983
Molecular Formula	C148H108Al3IrN9O6Si-
Molecular Weight	2409.80 g/mol
Exact Mass	2408.73
IUPAC Name	—
SMILES	Cc1ccc2cccc(O[Al]O[Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[AlH]Oc1cccc2cccnc12.[Ir].[c-]1ccccc1-n1cccn1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc2oc3ccc(-n4c5ccccc5c5ccccc54)cc3c2c1
InChI	InChI=1S/C44H32N2.C36H22N2O.C18H15OSi.C12H10O.2C10H9NO.C9H7N2.C9H7NO.3Al.Ir.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;1-5-13-31-25(9-1)26-10-2-6-14-32(26)37(31)23-17-19-35-29(21-23)30-22-24(18-20-36(30)39-35)38-33-15-7-3-11-27(33)28-12-4-8-16-34(28)38;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;21-7-5-6-8-3-2-4-9(12)10(8)11-7;1-2-5-9(6-3-1)11-8-4-7-10-11;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;;/h1-32H;1-22H;1-15H;1-9,13H;22-6,12H,1H3;1-5,7-8H;1-6,11H;;;;;/q;;-1;;;;-1;;+1;2*+2;;/p-4
InChIKey	HGQZMUDNGSQQNW-UHFFFAOYSA-J
XLogP	34.82
TPSA	132.12 Å²
H-Bond Donors
H-Bond Acceptors	15
Rotatable Bonds	23
Heavy Atoms	168
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2409.80
LogP ≤ 5	34.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 161259983?

The IUPAC name of CID 161259983 (CID 161259983) is not available.

What is the SMILES notation for CID 161259983?

The canonical SMILES for CID 161259983 is Cc1ccc2cccc(O[Al]O[Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[AlH]Oc1cccc2cccnc12.[Ir].[c-]1ccccc1-n1cccn1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc2oc3ccc(-n4c5ccccc5c5ccccc54)cc3c2c1.

What is the InChIKey of CID 161259983?

The InChIKey is HGQZMUDNGSQQNW-UHFFFAOYSA-J. The full InChI is InChI=1S/C44H32N2.C36H22N2O.C18H15OSi.C12H10O.2C10H9NO.C9H7N2.C9H7NO.3Al.Ir.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;1-5-13-31-25(9-1)26-10-2-6-14-32(26)37(31)23-17-19-35-29(21-23)30-22-24(18-20-36(30)39-35)38-33-15-7-3-11-27(33)28-12-4-8-16-34(28)38;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;1-2-5-9(6-3-1)11-8-4-7-10-11;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;;/h1-32H;1-22H;1-15H;1-9,13H;2*2-6,12H,1H3;1-5,7-8H;1-6,11H;;;;;/q;;-1;;;;-1;;+1;2*+2;;/p-4.

What are the key properties of CID 161259983?

CID 161259983 has a molecular weight of 2409.80 g/mol, XLogP of 34.82, 23 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161259983 is sourced from PubChem (CID 161259983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).