CID 159627147

C172H149F8Ir3N12O2-3 — CID 159627147

IUPAC—
SMILESCC(C)(C)c1cc(-c2ccccn2)[n-]n1.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CCCCCOc1cc2c(cc1OCCCCC)C1(c3ccccc3-c3cc(-c4ccc5c(c4)-c4c6ccccc6cc[n+]4C5)ccc31)c1cc(C)c(C)cc1-2.CN(C)c1cc[c-]c(-c2ccccn2)c1.Cc1cc2c(c(C(F)(F)F)c1)C[n+]1ccccc1-2.Cc1cc[c-]c(-c2cc(C)ccn2)c1.FC(F)(F)c1cccc2[n+]1Cc1ccccc1-2.[Ir].[Ir].[Ir]
InChIInChI=1S/C53H50NO2.2C18H13FN.C18H14N.C14H11F3N.C13H9F3N.C13H13N2.C13H12N.C12H14N3.3Ir/c1-5-7-13-25-55-50-31-45-43-27-34(3)35(4)28-48(43)53(49(45)32-51(50)56-26-14-8-6-2)46-18-12-11-17-41(46)44-30-38(21-22-47(44)53)37-19-20-39-33-54-24-23-36-15-9-10-16-40(36)52(54)42(39)29-37;2*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-9-6-10-11(12(7-9)14(15,16)17)8-18-5-3-2-4-13(10)18;14-13(15,16)12-7-3-6-11-10-5-2-1-4-9(10)8-17(11)12;1-15(2)12-7-5-6-11(10-12)13-8-3-4-9-14-13;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;;;/h9-12,15-24,27-32H,5-8,13-14,25-26,33H2,1-4H3;2*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;2-7H,8H2,1H3;1-7H,8H2;3-5,7-10H,1-2H3;3-4,6-9H,1-2H3;4-8H,1-3H3;;;/q+1;3*-1;2*+1;3*-1;;;
InChIKeyLNVWSTJWKWQXSB-UHFFFAOYSA-N
MW3144.80 g/mol
LogP40.75
Rot. Bonds15

About CID 159627147

CID 159627147 (PubChem CID 159627147) has the molecular formula C172H149F8Ir3N12O2-3 and a molecular weight of 3144.80 g/mol.

Molecular Properties

Compound NameCID 159627147
PubChem CID159627147
Molecular FormulaC172H149F8Ir3N12O2-3
Molecular Weight3144.80 g/mol
Exact Mass3145.07
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2ccccn2)[n-]n1.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CCCCCOc1cc2c(cc1OCCCCC)C1(c3ccccc3-c3cc(-c4ccc5c(c4)-c4c6ccccc6cc[n+]4C5)ccc31)c1cc(C)c(C)cc1-2.CN(C)c1cc[c-]c(-c2ccccn2)c1.Cc1cc2c(c(C(F)(F)F)c1)C[n+]1ccccc1-2.Cc1cc[c-]c(-c2cc(C)ccn2)c1.FC(F)(F)c1cccc2[n+]1Cc1ccccc1-2.[Ir].[Ir].[Ir]
InChIInChI=1S/C53H50NO2.2C18H13FN.C18H14N.C14H11F3N.C13H9F3N.C13H13N2.C13H12N.C12H14N3.3Ir/c1-5-7-13-25-55-50-31-45-43-27-34(3)35(4)28-48(43)53(49(45)32-51(50)56-26-14-8-6-2)46-18-12-11-17-41(46)44-30-38(21-22-47(44)53)37-19-20-39-33-54-24-23-36-15-9-10-16-40(36)52(54)42(39)29-37;2*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-9-6-10-11(12(7-9)14(15,16)17)8-18-5-3-2-4-13(10)18;14-13(15,16)12-7-3-6-11-10-5-2-1-4-9(10)8-17(11)12;1-15(2)12-7-5-6-11(10-12)13-8-3-4-9-14-13;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;;;/h9-12,15-24,27-32H,5-8,13-14,25-26,33H2,1-4H3;2*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;2-7H,8H2,1H3;1-7H,8H2;3-5,7-10H,1-2H3;3-4,6-9H,1-2H3;4-8H,1-3H3;;;/q+1;3*-1;2*+1;3*-1;;;
InChIKeyLNVWSTJWKWQXSB-UHFFFAOYSA-N
XLogP40.75
TPSA137.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms197
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003144.80
LogP ≤ 540.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze CID 159627147 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159627147?
The IUPAC name of CID 159627147 (CID 159627147) is not available.
What is the SMILES notation for CID 159627147?
The canonical SMILES for CID 159627147 is CC(C)(C)c1cc(-c2ccccn2)[n-]n1.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CCCCCOc1cc2c(cc1OCCCCC)C1(c3ccccc3-c3cc(-c4ccc5c(c4)-c4c6ccccc6cc[n+]4C5)ccc31)c1cc(C)c(C)cc1-2.CN(C)c1cc[c-]c(-c2ccccn2)c1.Cc1cc2c(c(C(F)(F)F)c1)C[n+]1ccccc1-2.Cc1cc[c-]c(-c2cc(C)ccn2)c1.FC(F)(F)c1cccc2[n+]1Cc1ccccc1-2.[Ir].[Ir].[Ir].
What is the InChIKey of CID 159627147?
The InChIKey is LNVWSTJWKWQXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H50NO2.2C18H13FN.C18H14N.C14H11F3N.C13H9F3N.C13H13N2.C13H12N.C12H14N3.3Ir/c1-5-7-13-25-55-50-31-45-43-27-34(3)35(4)28-48(43)53(49(45)32-51(50)56-26-14-8-6-2)46-18-12-11-17-41(46)44-30-38(21-22-47(44)53)37-19-20-39-33-54-24-23-36-15-9-10-16-40(36)52(54)42(39)29-37;2*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-9-6-10-11(12(7-9)14(15,16)17)8-18-5-3-2-4-13(10)18;14-13(15,16)12-7-3-6-11-10-5-2-1-4-9(10)8-17(11)12;1-15(2)12-7-5-6-11(10-12)13-8-3-4-9-14-13;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;;;/h9-12,15-24,27-32H,5-8,13-14,25-26,33H2,1-4H3;2*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;2-7H,8H2,1H3;1-7H,8H2;3-5,7-10H,1-2H3;3-4,6-9H,1-2H3;4-8H,1-3H3;;;/q+1;3*-1;2*+1;3*-1;;;.
What are the key properties of CID 159627147?
CID 159627147 has a molecular weight of 3144.80 g/mol, XLogP of 40.75, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159627147 is sourced from PubChem (CID 159627147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).