CID 159869777

C103H66Ir5N12-6 — CID 159869777

IUPAC—
SMILESCn1cnc2c3[c-]cccc3c3ccccc3c21.[C-]#[N+]c1ccc(-c2cc[c-]c3c2c2cc(N(C)C)ccc2n2ccnc32)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1N1[CH-]c3ccccc3N1c1ccccc1-2.[c-]1cccc2c1c1nc3cc4ccccc4cc3n1c1ccccc21.[c-]1cccc2c1c1nccn1c1c(-c3ccccc3)cccc21
InChIInChI=1S/C24H17N4.C23H13N2.C21H13N2.C19H12N2.C16H11N2.5Ir/c1-25-17-9-7-16(8-10-17)19-5-4-6-20-23(19)21-15-18(27(2)3)11-12-22(21)28-14-13-26-24(20)28;1-2-8-16-14-22-20(13-15(16)7-1)24-23-19-11-4-3-9-17(19)18-10-5-6-12-21(18)25(22)23;1-2-7-15(8-3-1)16-11-6-12-18-17-9-4-5-10-19(17)21-22-13-14-23(21)20(16)18;1-4-10-17-14(7-1)13-20-18-11-5-2-8-15(18)16-9-3-6-12-19(16)21(17)20;1-18-10-17-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)16(15)18;;;;;/h4-5,7-15H,2-3H3;1-10,12-14H;1-9,11-14H;1-10,12-13H;2-7,9-10H,1H3;;;;;/q3*-1;-2;-1;;;;;
InChIKeyJFBSNHQSNVMARM-UHFFFAOYSA-N
MW2432.83 g/mol
LogP24.80
Rot. Bonds3

About CID 159869777

CID 159869777 (PubChem CID 159869777) has the molecular formula C103H66Ir5N12-6 and a molecular weight of 2432.83 g/mol.

Molecular Properties

Compound NameCID 159869777
PubChem CID159869777
Molecular FormulaC103H66Ir5N12-6
Molecular Weight2432.83 g/mol
Exact Mass2435.37
IUPAC Name—
SMILESCn1cnc2c3[c-]cccc3c3ccccc3c21.[C-]#[N+]c1ccc(-c2cc[c-]c3c2c2cc(N(C)C)ccc2n2ccnc32)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1N1[CH-]c3ccccc3N1c1ccccc1-2.[c-]1cccc2c1c1nc3cc4ccccc4cc3n1c1ccccc21.[c-]1cccc2c1c1nccn1c1c(-c3ccccc3)cccc21
InChIInChI=1S/C24H17N4.C23H13N2.C21H13N2.C19H12N2.C16H11N2.5Ir/c1-25-17-9-7-16(8-10-17)19-5-4-6-20-23(19)21-15-18(27(2)3)11-12-22(21)28-14-13-26-24(20)28;1-2-8-16-14-22-20(13-15(16)7-1)24-23-19-11-4-3-9-17(19)18-10-5-6-12-21(18)25(22)23;1-2-7-15(8-3-1)16-11-6-12-18-17-9-4-5-10-19(17)21-22-13-14-23(21)20(16)18;1-4-10-17-14(7-1)13-20-18-11-5-2-8-15(18)16-9-3-6-12-19(16)21(17)20;1-18-10-17-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)16(15)18;;;;;/h4-5,7-15H,2-3H3;1-10,12-14H;1-9,11-14H;1-10,12-13H;2-7,9-10H,1H3;;;;;/q3*-1;-2;-1;;;;;
InChIKeyJFBSNHQSNVMARM-UHFFFAOYSA-N
XLogP24.80
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002432.83
LogP ≤ 524.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

iridium;9-(3-isocyanophenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 58943943
carbanide;N,N-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-id-6-amine;platinum(2+);yttrium
CID 58162663
5,7-bis(methylsulfanyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;N,N-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-id-5-amine;N,N-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-id-6-amine;hexakis(iridium);5-methylsulfanyl-12H-imidazo[1,2-f]phenanthridin-12-ide;5-pyridin-4-yl-12H-imidazo[1,2-f]phenanthridin-12-ide;5-pyrimidin-5-yl-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 160747608
CID 158903542
CID 158903542
iridium;7-phenyl-12H-imidazo[1,2-f]phenanthridin-12-ide;praseodymium
CID 59858700
CID 162275020
CID 162275020
carbanide;iridium;7-[2,4,6-tri(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;yttrium
CID 58162854
9-phenylimidazo[1,2-f]phenanthridine
CID 59358454
CID 158301176
CID 158301176
2,3-dimethyl-9-(2-methylpyrimidin-5-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
CID 59359107
9-(5-phenylimidazo[1,2-f]phenanthridin-11-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 154610294
CID 162299909
CID 162299909

Frequently Asked Questions

What is the IUPAC name of CID 159869777?
The IUPAC name of CID 159869777 (CID 159869777) is not available.
What is the SMILES notation for CID 159869777?
The canonical SMILES for CID 159869777 is Cn1cnc2c3[c-]cccc3c3ccccc3c21.[C-]#[N+]c1ccc(-c2cc[c-]c3c2c2cc(N(C)C)ccc2n2ccnc32)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1N1[CH-]c3ccccc3N1c1ccccc1-2.[c-]1cccc2c1c1nc3cc4ccccc4cc3n1c1ccccc21.[c-]1cccc2c1c1nccn1c1c(-c3ccccc3)cccc21.
What is the InChIKey of CID 159869777?
The InChIKey is JFBSNHQSNVMARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N4.C23H13N2.C21H13N2.C19H12N2.C16H11N2.5Ir/c1-25-17-9-7-16(8-10-17)19-5-4-6-20-23(19)21-15-18(27(2)3)11-12-22(21)28-14-13-26-24(20)28;1-2-8-16-14-22-20(13-15(16)7-1)24-23-19-11-4-3-9-17(19)18-10-5-6-12-21(18)25(22)23;1-2-7-15(8-3-1)16-11-6-12-18-17-9-4-5-10-19(17)21-22-13-14-23(21)20(16)18;1-4-10-17-14(7-1)13-20-18-11-5-2-8-15(18)16-9-3-6-12-19(16)21(17)20;1-18-10-17-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)16(15)18;;;;;/h4-5,7-15H,2-3H3;1-10,12-14H;1-9,11-14H;1-10,12-13H;2-7,9-10H,1H3;;;;;/q3*-1;-2;-1;;;;;.
What are the key properties of CID 159869777?
CID 159869777 has a molecular weight of 2432.83 g/mol, XLogP of 24.80, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159869777 is sourced from PubChem (CID 159869777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).