CID 161018936

C360H253F12Ir6N35O-6 — CID 161018936

IUPAC—
SMILESC.C.C=c1/c(=C\C)c2nccn2c2ccccc12.C=c1/c(=C\C)c2nccn2c2ccccc12.Cc1cc(C(F)(F)F)[c-]c2c1c1ccccc1c1ccnn21.Cc1cc(C(F)(F)F)cc2c1c1ccccc1n1ccnc21.Cc1cc(C(F)(F)F)cc2c1c1ccccc1n1ccnc21.Cc1cc(C(F)(F)F)cc2c1c1ccccc1n1ccnc21.Cc1cc(C)c(-c2cc3c4ccccc4c4ccc[c-]c4n3n2)c(C)c1.Cc1cc(C)c(-c2cc[c-]c3c4ncoc4c4ccccc4c23)c(C)c1.Cc1cc(C)c(-c2cn3c4ccccc4c4ccccc4c3n2)c(C)c1.Cn1cnc2c3[c-]ccc(-c4ccccc4)c3c3ccccc3c21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c3ccccc3c3cccc4c3c2c1n1nccc41.[c-]1ccc2c3ccccc3c3cccc4c3c2c1n1nccc41.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1
InChIInChI=1S/C24H20N2.C24H19N2.C24H18NO.C22H15N2.2C21H11N2.6C21H14N2.3C17H11F3N2.C17H10F3N2.2C14H12N2.2CH4.6Ir/c1-15-12-16(2)23(17(3)13-15)21-14-26-22-11-7-6-9-19(22)18-8-4-5-10-20(18)24(26)25-21;1-15-12-16(2)24(17(3)13-15)21-14-23-20-10-5-4-8-18(20)19-9-6-7-11-22(19)26(23)25-21;1-14-11-15(2)21(16(3)12-14)19-9-6-10-20-22(19)17-7-4-5-8-18(17)24-23(20)25-13-26-24;1-24-14-23-21-19-13-7-12-16(15-8-3-2-4-9-15)20(19)17-10-5-6-11-18(17)22(21)24;2*1-2-6-14-13(5-1)15-7-3-9-17-18-11-12-22-23(18)19-10-4-8-16(14)21(19)20(15)17;6*1-2-6-15(7-3-1)16-10-11-20-19(14-16)17-8-4-5-9-18(17)21-22-12-13-23(20)21;3*1-10-8-11(17(18,19)20)9-13-15(10)12-4-2-3-5-14(12)22-7-6-21-16(13)22;1-10-8-11(17(18,19)20)9-15-16(10)13-5-3-2-4-12(13)14-6-7-21-22(14)15;2*1-3-11-10(2)12-6-4-5-7-13(12)16-9-8-15-14(11)16;;;;;;;;/h4-14H,1-3H3;4-10,12-14H,1-3H3;4-9,11-13H,1-3H3;2-12,14H,1H3;2*1-9,11-12H;6*1-14H;3*2-9H,1H3;2-8H,1H3;2*3-9H,2H2,1H3;2*1H4;;;;;;/q;5*-1;;;;;;;;;;-1;;;;;;;;;;/b;;;;;;;;;;;;;;;;2*11-3+;;;;;;;;
InChIKeyVSINWBQYYRRGDX-FAYSXKSQSA-N
MW6466.51 g/mol
LogP90.68
Rot. Bonds10

About CID 161018936

CID 161018936 (PubChem CID 161018936) has the molecular formula C360H253F12Ir6N35O-6 and a molecular weight of 6466.51 g/mol.

Molecular Properties

Compound NameCID 161018936
PubChem CID161018936
Molecular FormulaC360H253F12Ir6N35O-6
Molecular Weight6466.51 g/mol
Exact Mass6466.84
IUPAC Name—
SMILESC.C.C=c1/c(=C\C)c2nccn2c2ccccc12.C=c1/c(=C\C)c2nccn2c2ccccc12.Cc1cc(C(F)(F)F)[c-]c2c1c1ccccc1c1ccnn21.Cc1cc(C(F)(F)F)cc2c1c1ccccc1n1ccnc21.Cc1cc(C(F)(F)F)cc2c1c1ccccc1n1ccnc21.Cc1cc(C(F)(F)F)cc2c1c1ccccc1n1ccnc21.Cc1cc(C)c(-c2cc3c4ccccc4c4ccc[c-]c4n3n2)c(C)c1.Cc1cc(C)c(-c2cc[c-]c3c4ncoc4c4ccccc4c23)c(C)c1.Cc1cc(C)c(-c2cn3c4ccccc4c4ccccc4c3n2)c(C)c1.Cn1cnc2c3[c-]ccc(-c4ccccc4)c3c3ccccc3c21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c3ccccc3c3cccc4c3c2c1n1nccc41.[c-]1ccc2c3ccccc3c3cccc4c3c2c1n1nccc41.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1
InChIInChI=1S/C24H20N2.C24H19N2.C24H18NO.C22H15N2.2C21H11N2.6C21H14N2.3C17H11F3N2.C17H10F3N2.2C14H12N2.2CH4.6Ir/c1-15-12-16(2)23(17(3)13-15)21-14-26-22-11-7-6-9-19(22)18-8-4-5-10-20(18)24(26)25-21;1-15-12-16(2)24(17(3)13-15)21-14-23-20-10-5-4-8-18(20)19-9-6-7-11-22(19)26(23)25-21;1-14-11-15(2)21(16(3)12-14)19-9-6-10-20-22(19)17-7-4-5-8-18(17)24-23(20)25-13-26-24;1-24-14-23-21-19-13-7-12-16(15-8-3-2-4-9-15)20(19)17-10-5-6-11-18(17)22(21)24;2*1-2-6-14-13(5-1)15-7-3-9-17-18-11-12-22-23(18)19-10-4-8-16(14)21(19)20(15)17;6*1-2-6-15(7-3-1)16-10-11-20-19(14-16)17-8-4-5-9-18(17)21-22-12-13-23(20)21;3*1-10-8-11(17(18,19)20)9-13-15(10)12-4-2-3-5-14(12)22-7-6-21-16(13)22;1-10-8-11(17(18,19)20)9-15-16(10)13-5-3-2-4-12(13)14-6-7-21-22(14)15;2*1-3-11-10(2)12-6-4-5-7-13(12)16-9-8-15-14(11)16;;;;;;;;/h4-14H,1-3H3;4-10,12-14H,1-3H3;4-9,11-13H,1-3H3;2-12,14H,1H3;2*1-9,11-12H;6*1-14H;3*2-9H,1H3;2-8H,1H3;2*3-9H,2H2,1H3;2*1H4;;;;;;/q;5*-1;;;;;;;;;;-1;;;;;;;;;;/b;;;;;;;;;;;;;;;;2*11-3+;;;;;;;;
InChIKeyVSINWBQYYRRGDX-FAYSXKSQSA-N
XLogP90.68
TPSA320.65 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds10
Heavy Atoms414
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006466.51
LogP ≤ 590.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

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Frequently Asked Questions

What is the IUPAC name of CID 161018936?
The IUPAC name of CID 161018936 (CID 161018936) is not available.
What is the SMILES notation for CID 161018936?
The canonical SMILES for CID 161018936 is C.C.C=c1/c(=C\C)c2nccn2c2ccccc12.C=c1/c(=C\C)c2nccn2c2ccccc12.Cc1cc(C(F)(F)F)[c-]c2c1c1ccccc1c1ccnn21.Cc1cc(C(F)(F)F)cc2c1c1ccccc1n1ccnc21.Cc1cc(C(F)(F)F)cc2c1c1ccccc1n1ccnc21.Cc1cc(C(F)(F)F)cc2c1c1ccccc1n1ccnc21.Cc1cc(C)c(-c2cc3c4ccccc4c4ccc[c-]c4n3n2)c(C)c1.Cc1cc(C)c(-c2cc[c-]c3c4ncoc4c4ccccc4c23)c(C)c1.Cc1cc(C)c(-c2cn3c4ccccc4c4ccccc4c3n2)c(C)c1.Cn1cnc2c3[c-]ccc(-c4ccccc4)c3c3ccccc3c21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c3ccccc3c3cccc4c3c2c1n1nccc41.[c-]1ccc2c3ccccc3c3cccc4c3c2c1n1nccc41.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1.
What is the InChIKey of CID 161018936?
The InChIKey is VSINWBQYYRRGDX-FAYSXKSQSA-N. The full InChI is InChI=1S/C24H20N2.C24H19N2.C24H18NO.C22H15N2.2C21H11N2.6C21H14N2.3C17H11F3N2.C17H10F3N2.2C14H12N2.2CH4.6Ir/c1-15-12-16(2)23(17(3)13-15)21-14-26-22-11-7-6-9-19(22)18-8-4-5-10-20(18)24(26)25-21;1-15-12-16(2)24(17(3)13-15)21-14-23-20-10-5-4-8-18(20)19-9-6-7-11-22(19)26(23)25-21;1-14-11-15(2)21(16(3)12-14)19-9-6-10-20-22(19)17-7-4-5-8-18(17)24-23(20)25-13-26-24;1-24-14-23-21-19-13-7-12-16(15-8-3-2-4-9-15)20(19)17-10-5-6-11-18(17)22(21)24;2*1-2-6-14-13(5-1)15-7-3-9-17-18-11-12-22-23(18)19-10-4-8-16(14)21(19)20(15)17;6*1-2-6-15(7-3-1)16-10-11-20-19(14-16)17-8-4-5-9-18(17)21-22-12-13-23(20)21;3*1-10-8-11(17(18,19)20)9-13-15(10)12-4-2-3-5-14(12)22-7-6-21-16(13)22;1-10-8-11(17(18,19)20)9-15-16(10)13-5-3-2-4-12(13)14-6-7-21-22(14)15;2*1-3-11-10(2)12-6-4-5-7-13(12)16-9-8-15-14(11)16;;;;;;;;/h4-14H,1-3H3;4-10,12-14H,1-3H3;4-9,11-13H,1-3H3;2-12,14H,1H3;2*1-9,11-12H;6*1-14H;3*2-9H,1H3;2-8H,1H3;2*3-9H,2H2,1H3;2*1H4;;;;;;/q;5*-1;;;;;;;;;;-1;;;;;;;;;;/b;;;;;;;;;;;;;;;;2*11-3+;;;;;;;;.
What are the key properties of CID 161018936?
CID 161018936 has a molecular weight of 6466.51 g/mol, XLogP of 90.68, 10 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161018936 is sourced from PubChem (CID 161018936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).