carbanide;2,4-ditert-butyl-6-[2-(4,8-dimethyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacen-2-yl)phenyl]phenol;dichlorotitanium

C35H47Cl2OTi- — CID 166006373

IUPACcarbanide;2,4-ditert-butyl-6-[2-(4,8-dimethyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacen-2-yl)phenyl]phenol;dichlorotitanium
SMILESCC1=C2CCCC2=C(C)C2CC(c3ccccc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)CC12.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C34H44O.CH3.2ClH.Ti/c1-20-24-14-11-15-25(24)21(2)29-17-22(16-28(20)29)26-12-9-10-13-27(26)30-18-23(33(3,4)5)19-31(32(30)35)34(6,7)8;;;;/h9-10,12-13,18-19,22,28-29,35H,11,14-17H2,1-8H3;1H3;2*1H;/q;-1;;;+2/p-2
InChIKeyXHKUHDKCPFHFRR-UHFFFAOYSA-L
MW602.53 g/mol
LogP11.42
Rot. Bonds2

About carbanide;2,4-ditert-butyl-6-[2-(4,8-dimethyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacen-2-yl)phenyl]phenol;dichlorotitanium

carbanide;2,4-ditert-butyl-6-[2-(4,8-dimethyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacen-2-yl)phenyl]phenol;dichlorotitanium (PubChem CID 166006373) has the molecular formula C35H47Cl2OTi- and a molecular weight of 602.53 g/mol. Its IUPAC name is carbanide;2,4-ditert-butyl-6-[2-(4,8-dimethyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacen-2-yl)phenyl]phenol;dichlorotitanium.

Molecular Properties

Compound Namecarbanide;2,4-ditert-butyl-6-[2-(4,8-dimethyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacen-2-yl)phenyl]phenol;dichlorotitanium
PubChem CID166006373
Molecular FormulaC35H47Cl2OTi-
Molecular Weight602.53 g/mol
Exact Mass601.25
IUPAC Namecarbanide;2,4-ditert-butyl-6-[2-(4,8-dimethyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacen-2-yl)phenyl]phenol;dichlorotitanium
SMILESCC1=C2CCCC2=C(C)C2CC(c3ccccc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)CC12.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C34H44O.CH3.2ClH.Ti/c1-20-24-14-11-15-25(24)21(2)29-17-22(16-28(20)29)26-12-9-10-13-27(26)30-18-23(33(3,4)5)19-31(32(30)35)34(6,7)8;;;;/h9-10,12-13,18-19,22,28-29,35H,11,14-17H2,1-8H3;1H3;2*1H;/q;-1;;;+2/p-2
InChIKeyXHKUHDKCPFHFRR-UHFFFAOYSA-L
XLogP11.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.53
LogP ≤ 511.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze carbanide;2,4-ditert-butyl-6-[2-(4,8-dimethyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacen-2-yl)phenyl]phenol;dichlorotitanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbanide;2,4-ditert-butyl-6-[2-(4,8-dimethyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacen-2-yl)phenyl]phenol;dichlorotitanium?
The IUPAC name of carbanide;2,4-ditert-butyl-6-[2-(4,8-dimethyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacen-2-yl)phenyl]phenol;dichlorotitanium (CID 166006373) is carbanide;2,4-ditert-butyl-6-[2-(4,8-dimethyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacen-2-yl)phenyl]phenol;dichlorotitanium.
What is the SMILES notation for carbanide;2,4-ditert-butyl-6-[2-(4,8-dimethyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacen-2-yl)phenyl]phenol;dichlorotitanium?
The canonical SMILES for carbanide;2,4-ditert-butyl-6-[2-(4,8-dimethyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacen-2-yl)phenyl]phenol;dichlorotitanium is CC1=C2CCCC2=C(C)C2CC(c3ccccc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)CC12.Cl[Ti]Cl.[CH3-].
What is the InChIKey of carbanide;2,4-ditert-butyl-6-[2-(4,8-dimethyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacen-2-yl)phenyl]phenol;dichlorotitanium?
The InChIKey is XHKUHDKCPFHFRR-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H44O.CH3.2ClH.Ti/c1-20-24-14-11-15-25(24)21(2)29-17-22(16-28(20)29)26-12-9-10-13-27(26)30-18-23(33(3,4)5)19-31(32(30)35)34(6,7)8;;;;/h9-10,12-13,18-19,22,28-29,35H,11,14-17H2,1-8H3;1H3;2*1H;/q;-1;;;+2/p-2.
What are the key properties of carbanide;2,4-ditert-butyl-6-[2-(4,8-dimethyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacen-2-yl)phenyl]phenol;dichlorotitanium?
carbanide;2,4-ditert-butyl-6-[2-(4,8-dimethyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacen-2-yl)phenyl]phenol;dichlorotitanium has a molecular weight of 602.53 g/mol, XLogP of 11.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2,4-ditert-butyl-6-[2-(4,8-dimethyl-1,2,3,3a,5,6,7,8a-octahydro-s-indacen-2-yl)phenyl]phenol;dichlorotitanium is sourced from PubChem (CID 166006373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).