(C,N-dimethylcarbonimidoyl)-methylazanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium

C40H35IrN3-2 — CID 162471408

IUPAC(C,N-dimethylcarbonimidoyl)-methylazanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium
SMILESC/N=C(\C)[N-]C.CC1(C)c2ccccc2-c2c[c-]c(-c3cc(-c4ccccc4)c4cc(-c5ccccc5)ccc4n3)cc21.[Ir]
InChIInChI=1S/C36H26N.C4H9N2.Ir/c1-36(2)32-16-10-9-15-28(32)29-19-17-27(22-33(29)36)35-23-30(25-13-7-4-8-14-25)31-21-26(18-20-34(31)37-35)24-11-5-3-6-12-24;1-4(5-2)6-3;/h3-16,18-23H,1-2H3;1-3H3;/q2*-1;
InChIKeyRPYNRUTZVGEOLP-UHFFFAOYSA-N
MW749.96 g/mol
LogP10.38
Rot. Bonds3

About (C,N-dimethylcarbonimidoyl)-methylazanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium

(C,N-dimethylcarbonimidoyl)-methylazanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium (PubChem CID 162471408) has the molecular formula C40H35IrN3-2 and a molecular weight of 749.96 g/mol. Its IUPAC name is (C,N-dimethylcarbonimidoyl)-methylazanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium.

Molecular Properties

Compound Name(C,N-dimethylcarbonimidoyl)-methylazanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium
PubChem CID162471408
Molecular FormulaC40H35IrN3-2
Molecular Weight749.96 g/mol
Exact Mass750.25
IUPAC Name(C,N-dimethylcarbonimidoyl)-methylazanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium
SMILESC/N=C(\C)[N-]C.CC1(C)c2ccccc2-c2c[c-]c(-c3cc(-c4ccccc4)c4cc(-c5ccccc5)ccc4n3)cc21.[Ir]
InChIInChI=1S/C36H26N.C4H9N2.Ir/c1-36(2)32-16-10-9-15-28(32)29-19-17-27(22-33(29)36)35-23-30(25-13-7-4-8-14-25)31-21-26(18-20-34(31)37-35)24-11-5-3-6-12-24;1-4(5-2)6-3;/h3-16,18-23H,1-2H3;1-3H3;/q2*-1;
InChIKeyRPYNRUTZVGEOLP-UHFFFAOYSA-N
XLogP10.38
TPSA39.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.96
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 162471382
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium;phenyl-[(Z)-4-phenyliminopent-2-en-2-yl]azanide
CID 159163570
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-6-(3-octylphenyl)-4-(2-phenylphenyl)quinoline;iridium
CID 162471402
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenyl-6-[2-[3-(6-phenylhexyl)phenyl]phenyl]quinoline;(Z)-5-hydroxyhept-4-en-3-one;iridium
CID 162471357
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-fluoro-4-phenylquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-6-fluoro-4-phenylquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-fluoroquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-fluoroquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium)
CID 159442010
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-2-phenylindeno[1,2-g]quinoline
CID 137437836
2-[4-[4-[9,9-dimethyl-7-(2-phenylphenyl)fluoren-2-yl]phenyl]phenyl]-9,9-dimethyl-7-(2-phenylphenyl)fluorene
CID 58880971
10,10-dimethyl-2-(3-methylphenyl)-4-phenylindeno[1,2-g]quinoline
CID 138592599
2-[4-[4-[4-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 129228023
bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium(3+);pentane-2,4-dione
CID 172907496
2-(3,4-dimethylbenzene-2-id-1-yl)-4-phenylquinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)
CID 158512830
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-2-(2-phenylphenyl)indeno[1,2-g]quinoline;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-2-(2-phenylphenyl)indeno[1,2-g]quinoline
CID 158004827

Frequently Asked Questions

What is the IUPAC name of (C,N-dimethylcarbonimidoyl)-methylazanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium?
The IUPAC name of (C,N-dimethylcarbonimidoyl)-methylazanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium (CID 162471408) is (C,N-dimethylcarbonimidoyl)-methylazanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium.
What is the SMILES notation for (C,N-dimethylcarbonimidoyl)-methylazanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium?
The canonical SMILES for (C,N-dimethylcarbonimidoyl)-methylazanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium is C/N=C(\C)[N-]C.CC1(C)c2ccccc2-c2c[c-]c(-c3cc(-c4ccccc4)c4cc(-c5ccccc5)ccc4n3)cc21.[Ir].
What is the InChIKey of (C,N-dimethylcarbonimidoyl)-methylazanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium?
The InChIKey is RPYNRUTZVGEOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N.C4H9N2.Ir/c1-36(2)32-16-10-9-15-28(32)29-19-17-27(22-33(29)36)35-23-30(25-13-7-4-8-14-25)31-21-26(18-20-34(31)37-35)24-11-5-3-6-12-24;1-4(5-2)6-3;/h3-16,18-23H,1-2H3;1-3H3;/q2*-1;.
What are the key properties of (C,N-dimethylcarbonimidoyl)-methylazanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium?
(C,N-dimethylcarbonimidoyl)-methylazanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium has a molecular weight of 749.96 g/mol, XLogP of 10.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (C,N-dimethylcarbonimidoyl)-methylazanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium is sourced from PubChem (CID 162471408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).