(6Z)-2-bromo-4-tert-butyl-6-[[[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;3,5-ditert-butyl-2-hydroxybenzoic acid;titanium

C46H48BrNO5Ti — CID 11982155

About (6Z)-2-bromo-4-tert-butyl-6-[[[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;3,5-ditert-butyl-2-hydroxybenzoic acid;titanium

(6Z)-2-bromo-4-tert-butyl-6-[[[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;3,5-ditert-butyl-2-hydroxybenzoic acid;titanium (PubChem CID 11982155) has the molecular formula C46H48BrNO5Ti and a molecular weight of 822.66 g/mol. Its IUPAC name is (6Z)-2-bromo-4-tert-butyl-6-[[[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;3,5-ditert-butyl-2-hydroxybenzoic acid;titanium.

Molecular Properties

• Compound Name: (6Z)-2-bromo-4-tert-butyl-6-[[[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;3,5-ditert-butyl-2-hydroxybenzoic acid;titanium
• PubChem CID: 11982155
• Molecular Formula: C46H48BrNO5Ti
• Molecular Weight: 822.66 g/mol
• Exact Mass: 821.22
• IUPAC Name: (6Z)-2-bromo-4-tert-butyl-6-[[[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;3,5-ditert-butyl-2-hydroxybenzoic acid;titanium
• SMILES: CC(C)(C)C1=C/C(=C/Nc2ccc3ccccc3c2-c2c(O)ccc3ccccc23)C(=O)C(Br)=C1.CC(C)(C)c1cc(C(=O)O)c(O)c(C(C)(C)C)c1.[Ti]
• InChI: InChI=1S/C31H26BrNO2.C15H22O3.Ti/c1-31(2,3)22-16-21(30(35)25(32)17-22)18-33-26-14-12-19-8-4-6-10-23(19)28(26)29-24-11-7-5-9-20(24)13-15-27(29)34;1-14(2,3)9-7-10(13(17)18)12(16)11(8-9)15(4,5)6;/h4-18,33-34H,1-3H3;7-8,16H,1-6H3,(H,17,18);/b21-18-
• InChIKey: QECWVHJGJSARPW-LUUCHEBKSA-N
• XLogP: 12.18
• TPSA: 106.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.66
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-2-bromo-4-tert-butyl-6-[[[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;3,5-ditert-butyl-2-hydroxybenzoic acid;titanium?

The IUPAC name of (6Z)-2-bromo-4-tert-butyl-6-[[[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;3,5-ditert-butyl-2-hydroxybenzoic acid;titanium (CID 11982155) is (6Z)-2-bromo-4-tert-butyl-6-[[[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;3,5-ditert-butyl-2-hydroxybenzoic acid;titanium.

What is the SMILES notation for (6Z)-2-bromo-4-tert-butyl-6-[[[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;3,5-ditert-butyl-2-hydroxybenzoic acid;titanium?

The canonical SMILES for (6Z)-2-bromo-4-tert-butyl-6-[[[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;3,5-ditert-butyl-2-hydroxybenzoic acid;titanium is CC(C)(C)C1=C/C(=C/Nc2ccc3ccccc3c2-c2c(O)ccc3ccccc23)C(=O)C(Br)=C1.CC(C)(C)c1cc(C(=O)O)c(O)c(C(C)(C)C)c1.[Ti].

What is the InChIKey of (6Z)-2-bromo-4-tert-butyl-6-[[[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;3,5-ditert-butyl-2-hydroxybenzoic acid;titanium?

The InChIKey is QECWVHJGJSARPW-LUUCHEBKSA-N. The full InChI is InChI=1S/C31H26BrNO2.C15H22O3.Ti/c1-31(2,3)22-16-21(30(35)25(32)17-22)18-33-26-14-12-19-8-4-6-10-23(19)28(26)29-24-11-7-5-9-20(24)13-15-27(29)34;1-14(2,3)9-7-10(13(17)18)12(16)11(8-9)15(4,5)6;/h4-18,33-34H,1-3H3;7-8,16H,1-6H3,(H,17,18);/b21-18-;;.

What are the key properties of (6Z)-2-bromo-4-tert-butyl-6-[[[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;3,5-ditert-butyl-2-hydroxybenzoic acid;titanium?

(6Z)-2-bromo-4-tert-butyl-6-[[[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;3,5-ditert-butyl-2-hydroxybenzoic acid;titanium has a molecular weight of 822.66 g/mol, XLogP of 12.18, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-2-bromo-4-tert-butyl-6-[[[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;3,5-ditert-butyl-2-hydroxybenzoic acid;titanium is sourced from PubChem (CID 11982155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).