carbanide;4-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl-methylamino]methyl]-2,6-di(propan-2-yl)phenol;methanol;bis(1,2,3,4,5-pentamethylcyclopentane);titanium

C53H103NO6Ti2-2 — CID 162294579

IUPACcarbanide;4-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl-methylamino]methyl]-2,6-di(propan-2-yl)phenol;methanol;bis(1,2,3,4,5-pentamethylcyclopentane);titanium
SMILESCC(C)c1cc(CN(C)Cc2cc(C(C)C)c(O)c(C(C)C)c2)cc(C(C)C)c1O.CC1C(C)C(C)C(C)C1C.CC1C(C)C(C)C(C)C1C.CO.CO.CO.CO.[CH3-].[CH3-].[Ti].[Ti]
InChIInChI=1S/C27H41NO2.2C10H20.4CH4O.2CH3.2Ti/c1-16(2)22-10-20(11-23(17(3)4)26(22)29)14-28(9)15-21-12-24(18(5)6)27(30)25(13-21)19(7)8;2*1-6-7(2)9(4)10(5)8(6)3;4*1-2;;;;/h10-13,16-19,29-30H,14-15H2,1-9H3;2*6-10H,1-5H3;4*2H,1H3;2*1H3;;/q;;;;;;;2*-1;;
InChIKeyKCPCKZNUTVWJMX-UHFFFAOYSA-N
MW946.14 g/mol
LogP12.91
Rot. Bonds8

About carbanide;4-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl-methylamino]methyl]-2,6-di(propan-2-yl)phenol;methanol;bis(1,2,3,4,5-pentamethylcyclopentane);titanium

carbanide;4-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl-methylamino]methyl]-2,6-di(propan-2-yl)phenol;methanol;bis(1,2,3,4,5-pentamethylcyclopentane);titanium (PubChem CID 162294579) has the molecular formula C53H103NO6Ti2-2 and a molecular weight of 946.14 g/mol. Its IUPAC name is carbanide;4-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl-methylamino]methyl]-2,6-di(propan-2-yl)phenol;methanol;bis(1,2,3,4,5-pentamethylcyclopentane);titanium.

Molecular Properties

Compound Namecarbanide;4-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl-methylamino]methyl]-2,6-di(propan-2-yl)phenol;methanol;bis(1,2,3,4,5-pentamethylcyclopentane);titanium
PubChem CID162294579
Molecular FormulaC53H103NO6Ti2-2
Molecular Weight946.14 g/mol
Exact Mass945.68
IUPAC Namecarbanide;4-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl-methylamino]methyl]-2,6-di(propan-2-yl)phenol;methanol;bis(1,2,3,4,5-pentamethylcyclopentane);titanium
SMILESCC(C)c1cc(CN(C)Cc2cc(C(C)C)c(O)c(C(C)C)c2)cc(C(C)C)c1O.CC1C(C)C(C)C(C)C1C.CC1C(C)C(C)C(C)C1C.CO.CO.CO.CO.[CH3-].[CH3-].[Ti].[Ti]
InChIInChI=1S/C27H41NO2.2C10H20.4CH4O.2CH3.2Ti/c1-16(2)22-10-20(11-23(17(3)4)26(22)29)14-28(9)15-21-12-24(18(5)6)27(30)25(13-21)19(7)8;2*1-6-7(2)9(4)10(5)8(6)3;4*1-2;;;;/h10-13,16-19,29-30H,14-15H2,1-9H3;2*6-10H,1-5H3;4*2H,1H3;2*1H3;;/q;;;;;;;2*-1;;
InChIKeyKCPCKZNUTVWJMX-UHFFFAOYSA-N
XLogP12.91
TPSA124.62 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.14
LogP ≤ 512.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze carbanide;4-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl-methylamino]methyl]-2,6-di(propan-2-yl)phenol;methanol;bis(1,2,3,4,5-pentamethylcyclopentane);titanium with MolForge

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Related Compounds

4-ethyl-2,6-di(propan-2-yl)phenol
CID 3058292
2-butan-2-yl-4-fluoro-6-propan-2-ylphenol
CID 25134493
2,6-dimethyl-4-[[methyl(2-methylpropyl)amino]methyl]phenol
CID 82977801
2,6-di(propan-2-yl)-4-(thiiran-2-ylmethyl)phenol
CID 21497689
4-[2-[2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethoxy]ethyl]-2,6-di(propan-2-yl)phenol
CID 141231732
4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;hydrochloride
CID 139786037
azane;2,4,6-tri(propan-2-yl)phenol
CID 174814858
4-[(tert-butylamino)methyl]-2,6-di(propan-2-yl)phenol
CID 18958462
5-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-propan-2-ylphenol
CID 7911459
4-methoxy-2,6-di(propan-2-yl)phenol
CID 19994197
2,4,6-tris[(dimethylamino)methyl]phenol
CID 7026
4-[3-(4-methylpiperazin-1-yl)propyl]-2,6-di(propan-2-yl)phenol
CID 170862664

Frequently Asked Questions

What is the IUPAC name of carbanide;4-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl-methylamino]methyl]-2,6-di(propan-2-yl)phenol;methanol;bis(1,2,3,4,5-pentamethylcyclopentane);titanium?
The IUPAC name of carbanide;4-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl-methylamino]methyl]-2,6-di(propan-2-yl)phenol;methanol;bis(1,2,3,4,5-pentamethylcyclopentane);titanium (CID 162294579) is carbanide;4-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl-methylamino]methyl]-2,6-di(propan-2-yl)phenol;methanol;bis(1,2,3,4,5-pentamethylcyclopentane);titanium.
What is the SMILES notation for carbanide;4-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl-methylamino]methyl]-2,6-di(propan-2-yl)phenol;methanol;bis(1,2,3,4,5-pentamethylcyclopentane);titanium?
The canonical SMILES for carbanide;4-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl-methylamino]methyl]-2,6-di(propan-2-yl)phenol;methanol;bis(1,2,3,4,5-pentamethylcyclopentane);titanium is CC(C)c1cc(CN(C)Cc2cc(C(C)C)c(O)c(C(C)C)c2)cc(C(C)C)c1O.CC1C(C)C(C)C(C)C1C.CC1C(C)C(C)C(C)C1C.CO.CO.CO.CO.[CH3-].[CH3-].[Ti].[Ti].
What is the InChIKey of carbanide;4-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl-methylamino]methyl]-2,6-di(propan-2-yl)phenol;methanol;bis(1,2,3,4,5-pentamethylcyclopentane);titanium?
The InChIKey is KCPCKZNUTVWJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO2.2C10H20.4CH4O.2CH3.2Ti/c1-16(2)22-10-20(11-23(17(3)4)26(22)29)14-28(9)15-21-12-24(18(5)6)27(30)25(13-21)19(7)8;2*1-6-7(2)9(4)10(5)8(6)3;4*1-2;;;;/h10-13,16-19,29-30H,14-15H2,1-9H3;2*6-10H,1-5H3;4*2H,1H3;2*1H3;;/q;;;;;;;2*-1;;.
What are the key properties of carbanide;4-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl-methylamino]methyl]-2,6-di(propan-2-yl)phenol;methanol;bis(1,2,3,4,5-pentamethylcyclopentane);titanium?
carbanide;4-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl-methylamino]methyl]-2,6-di(propan-2-yl)phenol;methanol;bis(1,2,3,4,5-pentamethylcyclopentane);titanium has a molecular weight of 946.14 g/mol, XLogP of 12.91, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;4-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl-methylamino]methyl]-2,6-di(propan-2-yl)phenol;methanol;bis(1,2,3,4,5-pentamethylcyclopentane);titanium is sourced from PubChem (CID 162294579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).