CID 161087974

C130H103Ir2N10O3+ — CID 161087974

IUPAC—

SMILESC=C1Oc2ccccc2[C-]=C1c1ccccn1.CC(=O)C=C(C)O.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.[2H]c1c([2H])c([2H])c2c(c1[2H])C[n+]1c([2H])c([2H])c([2H])c([2H])c1-2.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21.c1ccc2c(c1)C[n+]1ccn(-c3cccc4ccccc34)c1-2

InChIInChI=1S/C25H21N2.C24H17N2.C20H15N2.C18H14N.C15H10NO.C12H10N.C11H8N.C5H8O2.2Ir/c1-15-10-11-21-20(12-15)19-9-5-8-18-13-26-14-22(27(21)25(26)24(18)19)23-16(2)6-4-7-17(23)3;1-3-11-19-17(8-1)10-7-15-21(19)26-23-14-6-5-13-22(23)25-16-18-9-2-4-12-20(18)24(25)26;1-3-9-17-15(6-1)8-5-11-19(17)22-13-12-21-14-16-7-2-4-10-18(16)20(21)22;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-11-13(14-7-4-5-9-16-14)10-12-6-2-3-8-15(12)17-11;1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;/h4-12,14H,13H2,1-3H3;1-15H,16H2;1-13H,14H2;3-6,8-11H,1-2H3;2-9H,1H2;1-8H,9H2;1-6,8-9H;3,6H,1-2H3;;/q3*+1;2*-1;+1;-1;;;/i;;;;;1D,2D,3D,4D,5D,6D,7D,8D;;;;

InChIKeyMKVZLJJRQNSOII-KRTUYEPDSA-N

MW2245.80 g/mol

LogP27.68

Rot. Bonds6

About CID 161087974

CID 161087974 (PubChem CID 161087974) has the molecular formula C130H103Ir2N10O3+ and a molecular weight of 2245.80 g/mol.

Molecular Properties

Compound Name	CID 161087974
PubChem CID	161087974
Molecular Formula	C130H103Ir2N10O3+
Molecular Weight	2245.80 g/mol
Exact Mass	2245.80
IUPAC Name	—
SMILES	C=C1Oc2ccccc2[C-]=C1c1ccccn1.CC(=O)C=C(C)O.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.[2H]c1c([2H])c([2H])c2c(c1[2H])C[n+]1c([2H])c([2H])c([2H])c([2H])c1-2.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21.c1ccc2c(c1)C[n+]1ccn(-c3cccc4ccccc34)c1-2
InChI	InChI=1S/C25H21N2.C24H17N2.C20H15N2.C18H14N.C15H10NO.C12H10N.C11H8N.C5H8O2.2Ir/c1-15-10-11-21-20(12-15)19-9-5-8-18-13-26-14-22(27(21)25(26)24(18)19)23-16(2)6-4-7-17(23)3;1-3-11-19-17(8-1)10-7-15-21(19)26-23-14-6-5-13-22(23)25-16-18-9-2-4-12-20(18)24(25)26;1-3-9-17-15(6-1)8-5-11-19(17)22-13-12-21-14-16-7-2-4-10-18(16)20(21)22;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-11-13(14-7-4-5-9-16-14)10-12-6-2-3-8-15(12)17-11;1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;/h4-12,14H,13H2,1-3H3;1-15H,16H2;1-13H,14H2;3-6,8-11H,1-2H3;2-9H,1H2;1-8H,9H2;1-6,8-9H;3,6H,1-2H3;;/q3+1;2-1;+1;-1;;;/i;;;;;1D,2D,3D,4D,5D,6D,7D,8D;;;;
InChIKey	MKVZLJJRQNSOII-KRTUYEPDSA-N
XLogP	27.68
TPSA	114.99 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	145
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2245.80
LogP ≤ 5	27.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 161087974?

The IUPAC name of CID 161087974 (CID 161087974) is not available.

What is the SMILES notation for CID 161087974?

The canonical SMILES for CID 161087974 is C=C1Oc2ccccc2[C-]=C1c1ccccn1.CC(=O)C=C(C)O.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.[2H]c1c([2H])c([2H])c2c(c1[2H])C[n+]1c([2H])c([2H])c([2H])c([2H])c1-2.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21.c1ccc2c(c1)C[n+]1ccn(-c3cccc4ccccc34)c1-2.

What is the InChIKey of CID 161087974?

The InChIKey is MKVZLJJRQNSOII-KRTUYEPDSA-N. The full InChI is InChI=1S/C25H21N2.C24H17N2.C20H15N2.C18H14N.C15H10NO.C12H10N.C11H8N.C5H8O2.2Ir/c1-15-10-11-21-20(12-15)19-9-5-8-18-13-26-14-22(27(21)25(26)24(18)19)23-16(2)6-4-7-17(23)3;1-3-11-19-17(8-1)10-7-15-21(19)26-23-14-6-5-13-22(23)25-16-18-9-2-4-12-20(18)24(25)26;1-3-9-17-15(6-1)8-5-11-19(17)22-13-12-21-14-16-7-2-4-10-18(16)20(21)22;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-11-13(14-7-4-5-9-16-14)10-12-6-2-3-8-15(12)17-11;1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;/h4-12,14H,13H2,1-3H3;1-15H,16H2;1-13H,14H2;3-6,8-11H,1-2H3;2-9H,1H2;1-8H,9H2;1-6,8-9H;3,6H,1-2H3;;/q3*+1;2*-1;+1;-1;;;/i;;;;;1D,2D,3D,4D,5D,6D,7D,8D;;;;.

What are the key properties of CID 161087974?

CID 161087974 has a molecular weight of 2245.80 g/mol, XLogP of 27.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161087974 is sourced from PubChem (CID 161087974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).