(1Z,5Z)-cycloocta-1,5-diene;[N,N-diethyl-N'-(4-methylphenyl)carbamimidoyl]-(4-methylphenyl)azanide;iridium

C27H36IrN3- — CID 139139173

IUPAC(1Z,5Z)-cycloocta-1,5-diene;[N,N-diethyl-N'-(4-methylphenyl)carbamimidoyl]-(4-methylphenyl)azanide;iridium
SMILESC1=C\CC/C=C\CC/1.CCN(CC)/C(=N\c1ccc(C)cc1)[N-]c1ccc(C)cc1.[Ir]
InChIInChI=1S/C19H24N3.C8H12.Ir/c1-5-22(6-2)19(20-17-11-7-15(3)8-12-17)21-18-13-9-16(4)10-14-18;1-2-4-6-8-7-5-3-1;/h7-14H,5-6H2,1-4H3;1-2,7-8H,3-6H2;/q-1;;/b;2-1-,8-7-;
InChIKeyHHDGDNDVFZKSJO-GHDUESPLSA-N
MW594.82 g/mol
LogP8.01
Rot. Bonds4

About (1Z,5Z)-cycloocta-1,5-diene;[N,N-diethyl-N'-(4-methylphenyl)carbamimidoyl]-(4-methylphenyl)azanide;iridium

(1Z,5Z)-cycloocta-1,5-diene;[N,N-diethyl-N'-(4-methylphenyl)carbamimidoyl]-(4-methylphenyl)azanide;iridium (PubChem CID 139139173) has the molecular formula C27H36IrN3- and a molecular weight of 594.82 g/mol. Its IUPAC name is (1Z,5Z)-cycloocta-1,5-diene;[N,N-diethyl-N'-(4-methylphenyl)carbamimidoyl]-(4-methylphenyl)azanide;iridium.

Molecular Properties

Compound Name(1Z,5Z)-cycloocta-1,5-diene;[N,N-diethyl-N'-(4-methylphenyl)carbamimidoyl]-(4-methylphenyl)azanide;iridium
PubChem CID139139173
Molecular FormulaC27H36IrN3-
Molecular Weight594.82 g/mol
Exact Mass595.25
IUPAC Name(1Z,5Z)-cycloocta-1,5-diene;[N,N-diethyl-N'-(4-methylphenyl)carbamimidoyl]-(4-methylphenyl)azanide;iridium
SMILESC1=C\CC/C=C\CC/1.CCN(CC)/C(=N\c1ccc(C)cc1)[N-]c1ccc(C)cc1.[Ir]
InChIInChI=1S/C19H24N3.C8H12.Ir/c1-5-22(6-2)19(20-17-11-7-15(3)8-12-17)21-18-13-9-16(4)10-14-18;1-2-4-6-8-7-5-3-1;/h7-14H,5-6H2,1-4H3;1-2,7-8H,3-6H2;/q-1;;/b;2-1-,8-7-;
InChIKeyHHDGDNDVFZKSJO-GHDUESPLSA-N
XLogP8.01
TPSA29.70 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.82
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-N'-(4-methylphenyl)benzotriazole-2-carboximidamide
CID 3837909
N'-[N'-(4-methylphenyl)carbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 142722384
2-(4-methylphenyl)guanidine;hydrochloride
CID 3028500
azane;2-(4-methylphenyl)guanidine
CID 172751004
(C,N-diphenylcarbonimidoyl)-(4-methylphenyl)azanide;phenylmercury(1+)
CID 6915725
CID 101460494
CID 101460494
4-N-(4-diazenylphenyl)-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine
CID 89400085
bis(N,N-diethylethanamine);1,4-xylene;dihydrochloride
CID 173431091
N-hydroxy-N,N'-bis(4-methylphenyl)ethanimidamide
CID 71372467
2,6-dideuterio-N,N-diethyl-4-methylbenzamide
CID 24798842
ethanol;methanol;1,4-xylene
CID 70196397
bis(4-methylphenyl)diazene
CID 10389

Frequently Asked Questions

What is the IUPAC name of (1Z,5Z)-cycloocta-1,5-diene;[N,N-diethyl-N'-(4-methylphenyl)carbamimidoyl]-(4-methylphenyl)azanide;iridium?
The IUPAC name of (1Z,5Z)-cycloocta-1,5-diene;[N,N-diethyl-N'-(4-methylphenyl)carbamimidoyl]-(4-methylphenyl)azanide;iridium (CID 139139173) is (1Z,5Z)-cycloocta-1,5-diene;[N,N-diethyl-N'-(4-methylphenyl)carbamimidoyl]-(4-methylphenyl)azanide;iridium.
What is the SMILES notation for (1Z,5Z)-cycloocta-1,5-diene;[N,N-diethyl-N'-(4-methylphenyl)carbamimidoyl]-(4-methylphenyl)azanide;iridium?
The canonical SMILES for (1Z,5Z)-cycloocta-1,5-diene;[N,N-diethyl-N'-(4-methylphenyl)carbamimidoyl]-(4-methylphenyl)azanide;iridium is C1=C\CC/C=C\CC/1.CCN(CC)/C(=N\c1ccc(C)cc1)[N-]c1ccc(C)cc1.[Ir].
What is the InChIKey of (1Z,5Z)-cycloocta-1,5-diene;[N,N-diethyl-N'-(4-methylphenyl)carbamimidoyl]-(4-methylphenyl)azanide;iridium?
The InChIKey is HHDGDNDVFZKSJO-GHDUESPLSA-N. The full InChI is InChI=1S/C19H24N3.C8H12.Ir/c1-5-22(6-2)19(20-17-11-7-15(3)8-12-17)21-18-13-9-16(4)10-14-18;1-2-4-6-8-7-5-3-1;/h7-14H,5-6H2,1-4H3;1-2,7-8H,3-6H2;/q-1;;/b;2-1-,8-7-;.
What are the key properties of (1Z,5Z)-cycloocta-1,5-diene;[N,N-diethyl-N'-(4-methylphenyl)carbamimidoyl]-(4-methylphenyl)azanide;iridium?
(1Z,5Z)-cycloocta-1,5-diene;[N,N-diethyl-N'-(4-methylphenyl)carbamimidoyl]-(4-methylphenyl)azanide;iridium has a molecular weight of 594.82 g/mol, XLogP of 8.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,5Z)-cycloocta-1,5-diene;[N,N-diethyl-N'-(4-methylphenyl)carbamimidoyl]-(4-methylphenyl)azanide;iridium is sourced from PubChem (CID 139139173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).