tert-butyl-[1-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium

C20H28NTi- — CID 87586738

IUPACtert-butyl-[1-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium
SMILESCC1=C(C)C(C)=C(c2ccccc2C(C)[N-]C(C)(C)C)C1.[Ti]
InChIInChI=1S/C20H28N.Ti/c1-13-12-19(15(3)14(13)2)18-11-9-8-10-17(18)16(4)21-20(5,6)7;/h8-11,16H,12H2,1-7H3;/q-1;
InChIKeyQZTPRMDZZVLHJX-UHFFFAOYSA-N
MW330.32 g/mol
LogP6.43
Rot. Bonds3

About tert-butyl-[1-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium

tert-butyl-[1-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium (PubChem CID 87586738) has the molecular formula C20H28NTi- and a molecular weight of 330.32 g/mol. Its IUPAC name is tert-butyl-[1-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium.

Molecular Properties

Compound Nametert-butyl-[1-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium
PubChem CID87586738
Molecular FormulaC20H28NTi-
Molecular Weight330.32 g/mol
Exact Mass330.17
IUPAC Nametert-butyl-[1-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium
SMILESCC1=C(C)C(C)=C(c2ccccc2C(C)[N-]C(C)(C)C)C1.[Ti]
InChIInChI=1S/C20H28N.Ti/c1-13-12-19(15(3)14(13)2)18-11-9-8-10-17(18)16(4)21-20(5,6)7;/h8-11,16H,12H2,1-7H3;/q-1;
InChIKeyQZTPRMDZZVLHJX-UHFFFAOYSA-N
XLogP6.43
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.32
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium?
The IUPAC name of tert-butyl-[1-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium (CID 87586738) is tert-butyl-[1-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium.
What is the SMILES notation for tert-butyl-[1-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium?
The canonical SMILES for tert-butyl-[1-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium is CC1=C(C)C(C)=C(c2ccccc2C(C)[N-]C(C)(C)C)C1.[Ti].
What is the InChIKey of tert-butyl-[1-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium?
The InChIKey is QZTPRMDZZVLHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N.Ti/c1-13-12-19(15(3)14(13)2)18-11-9-8-10-17(18)16(4)21-20(5,6)7;/h8-11,16H,12H2,1-7H3;/q-1;.
What are the key properties of tert-butyl-[1-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium?
tert-butyl-[1-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium has a molecular weight of 330.32 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium is sourced from PubChem (CID 87586738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).