carbanide;bis(2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol);titanium(2+)

C82H100Cl4N2O2Ti — CID 175172911

IUPACcarbanide;bis(2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol);titanium(2+)
SMILESCC(C)(C)CC(C)(C)c1cc(-c2cc(Cl)cc(Cl)c2)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.CC(C)(C)CC(C)(C)c1cc(-c2cc(Cl)cc(Cl)c2)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.[CH3-].[CH3-].[Ti+2]
InChIInChI=1S/2C40H47Cl2NO.2CH3.Ti/c2*1-37(2,3)23-40(10,11)27-20-30(24-16-28(41)22-29(42)17-24)36(44)35(21-27)43-33-14-12-25(38(4,5)6)18-31(33)32-19-26(39(7,8)9)13-15-34(32)43;;;/h2*12-22,44H,23H2,1-11H3;2*1H3;/q;;2*-1;+2
InChIKeyZXZUBJYNGQYWJT-UHFFFAOYSA-N
MW1335.39 g/mol
LogP26.44
Rot. Bonds8

About carbanide;bis(2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol);titanium(2+)

carbanide;bis(2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol);titanium(2+) (PubChem CID 175172911) has the molecular formula C82H100Cl4N2O2Ti and a molecular weight of 1335.39 g/mol. Its IUPAC name is carbanide;bis(2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol);titanium(2+).

Molecular Properties

Compound Namecarbanide;bis(2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol);titanium(2+)
PubChem CID175172911
Molecular FormulaC82H100Cl4N2O2Ti
Molecular Weight1335.39 g/mol
Exact Mass1332.60
IUPAC Namecarbanide;bis(2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol);titanium(2+)
SMILESCC(C)(C)CC(C)(C)c1cc(-c2cc(Cl)cc(Cl)c2)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.CC(C)(C)CC(C)(C)c1cc(-c2cc(Cl)cc(Cl)c2)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.[CH3-].[CH3-].[Ti+2]
InChIInChI=1S/2C40H47Cl2NO.2CH3.Ti/c2*1-37(2,3)23-40(10,11)27-20-30(24-16-28(41)22-29(42)17-24)36(44)35(21-27)43-33-14-12-25(38(4,5)6)18-31(33)32-19-26(39(7,8)9)13-15-34(32)43;;;/h2*12-22,44H,23H2,1-11H3;2*1H3;/q;;2*-1;+2
InChIKeyZXZUBJYNGQYWJT-UHFFFAOYSA-N
XLogP26.44
TPSA50.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001335.39
LogP ≤ 526.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;bis(2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol);titanium(2+)?
The IUPAC name of carbanide;bis(2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol);titanium(2+) (CID 175172911) is carbanide;bis(2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol);titanium(2+).
What is the SMILES notation for carbanide;bis(2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol);titanium(2+)?
The canonical SMILES for carbanide;bis(2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol);titanium(2+) is CC(C)(C)CC(C)(C)c1cc(-c2cc(Cl)cc(Cl)c2)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.CC(C)(C)CC(C)(C)c1cc(-c2cc(Cl)cc(Cl)c2)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.[CH3-].[CH3-].[Ti+2].
What is the InChIKey of carbanide;bis(2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol);titanium(2+)?
The InChIKey is ZXZUBJYNGQYWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C40H47Cl2NO.2CH3.Ti/c2*1-37(2,3)23-40(10,11)27-20-30(24-16-28(41)22-29(42)17-24)36(44)35(21-27)43-33-14-12-25(38(4,5)6)18-31(33)32-19-26(39(7,8)9)13-15-34(32)43;;;/h2*12-22,44H,23H2,1-11H3;2*1H3;/q;;2*-1;+2.
What are the key properties of carbanide;bis(2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol);titanium(2+)?
carbanide;bis(2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol);titanium(2+) has a molecular weight of 1335.39 g/mol, XLogP of 26.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;bis(2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol);titanium(2+) is sourced from PubChem (CID 175172911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).