(6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium

C34H54N2O4Ti — CID 10919079

IUPAC(6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium
SMILESCC(C)(C)C1=CC=C/C(=C/N[C@@H]2CCCC[C@H]2N/C=C2/C=CC=C(C(C)(C)C)C2=O)C1=O.CC(C)O.CC(C)O.[Ti]
InChIInChI=1S/C28H38N2O2.2C3H8O.Ti/c1-27(2,3)21-13-9-11-19(25(21)31)17-29-23-15-7-8-16-24(23)30-18-20-12-10-14-22(26(20)32)28(4,5)6;2*1-3(2)4;/h9-14,17-18,23-24,29-30H,7-8,15-16H2,1-6H3;2*3-4H,1-2H3;/b19-17-,20-18-;;;/t23-,24-;;;/m1.../s1
InChIKeyXWSGMWVZGVAPQN-AZPCSBPOSA-N
MW602.68 g/mol
LogP6.24
Rot. Bonds4

About (6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium

(6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium (PubChem CID 10919079) has the molecular formula C34H54N2O4Ti and a molecular weight of 602.68 g/mol. Its IUPAC name is (6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium.

Molecular Properties

Compound Name(6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium
PubChem CID10919079
Molecular FormulaC34H54N2O4Ti
Molecular Weight602.68 g/mol
Exact Mass602.36
IUPAC Name(6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium
SMILESCC(C)(C)C1=CC=C/C(=C/N[C@@H]2CCCC[C@H]2N/C=C2/C=CC=C(C(C)(C)C)C2=O)C1=O.CC(C)O.CC(C)O.[Ti]
InChIInChI=1S/C28H38N2O2.2C3H8O.Ti/c1-27(2,3)21-13-9-11-19(25(21)31)17-29-23-15-7-8-16-24(23)30-18-20-12-10-14-22(26(20)32)28(4,5)6;2*1-3(2)4;/h9-14,17-18,23-24,29-30H,7-8,15-16H2,1-6H3;2*3-4H,1-2H3;/b19-17-,20-18-;;;/t23-,24-;;;/m1.../s1
InChIKeyXWSGMWVZGVAPQN-AZPCSBPOSA-N
XLogP6.24
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.68
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium?
The IUPAC name of (6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium (CID 10919079) is (6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium.
What is the SMILES notation for (6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium?
The canonical SMILES for (6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium is CC(C)(C)C1=CC=C/C(=C/N[C@@H]2CCCC[C@H]2N/C=C2/C=CC=C(C(C)(C)C)C2=O)C1=O.CC(C)O.CC(C)O.[Ti].
What is the InChIKey of (6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium?
The InChIKey is XWSGMWVZGVAPQN-AZPCSBPOSA-N. The full InChI is InChI=1S/C28H38N2O2.2C3H8O.Ti/c1-27(2,3)21-13-9-11-19(25(21)31)17-29-23-15-7-8-16-24(23)30-18-20-12-10-14-22(26(20)32)28(4,5)6;2*1-3(2)4;/h9-14,17-18,23-24,29-30H,7-8,15-16H2,1-6H3;2*3-4H,1-2H3;/b19-17-,20-18-;;;/t23-,24-;;;/m1.../s1.
What are the key properties of (6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium?
(6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium has a molecular weight of 602.68 g/mol, XLogP of 6.24, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium is sourced from PubChem (CID 10919079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).