(6Z)-2-tert-butyl-6-[[2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorotitanium

C24H32Cl2N2O2Ti — CID 11113803

IUPAC(6Z)-2-tert-butyl-6-[[2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorotitanium
SMILESCC(C)(C)C1=CC=C/C(=C/NCCN/C=C2/C=CC=C(C(C)(C)C)C2=O)C1=O.Cl[Ti]Cl
InChIInChI=1S/C24H32N2O2.2ClH.Ti/c1-23(2,3)19-11-7-9-17(21(19)27)15-25-13-14-26-16-18-10-8-12-20(22(18)28)24(4,5)6;;;/h7-12,15-16,25-26H,13-14H2,1-6H3;2*1H;/q;;;+2/p-2/b17-15-,18-16-;;;
InChIKeyCEYJZGSZLVSFKH-SBOHBPTJSA-L
MW499.31 g/mol
LogP5.53
Rot. Bonds5

About (6Z)-2-tert-butyl-6-[[2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorotitanium

(6Z)-2-tert-butyl-6-[[2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorotitanium (PubChem CID 11113803) has the molecular formula C24H32Cl2N2O2Ti and a molecular weight of 499.31 g/mol. Its IUPAC name is (6Z)-2-tert-butyl-6-[[2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorotitanium.

Molecular Properties

Compound Name(6Z)-2-tert-butyl-6-[[2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorotitanium
PubChem CID11113803
Molecular FormulaC24H32Cl2N2O2Ti
Molecular Weight499.31 g/mol
Exact Mass498.13
IUPAC Name(6Z)-2-tert-butyl-6-[[2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorotitanium
SMILESCC(C)(C)C1=CC=C/C(=C/NCCN/C=C2/C=CC=C(C(C)(C)C)C2=O)C1=O.Cl[Ti]Cl
InChIInChI=1S/C24H32N2O2.2ClH.Ti/c1-23(2,3)19-11-7-9-17(21(19)27)15-25-13-14-26-16-18-10-8-12-20(22(18)28)24(4,5)6;;;/h7-12,15-16,25-26H,13-14H2,1-6H3;2*1H;/q;;;+2/p-2/b17-15-,18-16-;;;
InChIKeyCEYJZGSZLVSFKH-SBOHBPTJSA-L
XLogP5.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.31
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6Z)-2-tert-butyl-6-[[2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorotitanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6Z)-2-tert-butyl-6-[[2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorotitanium?
The IUPAC name of (6Z)-2-tert-butyl-6-[[2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorotitanium (CID 11113803) is (6Z)-2-tert-butyl-6-[[2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorotitanium.
What is the SMILES notation for (6Z)-2-tert-butyl-6-[[2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorotitanium?
The canonical SMILES for (6Z)-2-tert-butyl-6-[[2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorotitanium is CC(C)(C)C1=CC=C/C(=C/NCCN/C=C2/C=CC=C(C(C)(C)C)C2=O)C1=O.Cl[Ti]Cl.
What is the InChIKey of (6Z)-2-tert-butyl-6-[[2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorotitanium?
The InChIKey is CEYJZGSZLVSFKH-SBOHBPTJSA-L. The full InChI is InChI=1S/C24H32N2O2.2ClH.Ti/c1-23(2,3)19-11-7-9-17(21(19)27)15-25-13-14-26-16-18-10-8-12-20(22(18)28)24(4,5)6;;;/h7-12,15-16,25-26H,13-14H2,1-6H3;2*1H;/q;;;+2/p-2/b17-15-,18-16-;;;.
What are the key properties of (6Z)-2-tert-butyl-6-[[2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorotitanium?
(6Z)-2-tert-butyl-6-[[2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorotitanium has a molecular weight of 499.31 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2-tert-butyl-6-[[2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorotitanium is sourced from PubChem (CID 11113803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).