1-(4,5-dimethylcyclopenta-1,4-dien-1-yl)-2-phenylbenzene;titanium

C19H18Ti — CID 174347648

IUPAC1-(4,5-dimethylcyclopenta-1,4-dien-1-yl)-2-phenylbenzene;titanium
SMILESCC1=C(C)C(c2ccccc2-c2ccccc2)=CC1.[Ti]
InChIInChI=1S/C19H18.Ti/c1-14-12-13-17(15(14)2)19-11-7-6-10-18(19)16-8-4-3-5-9-16;/h3-11,13H,12H2,1-2H3;
InChIKeyOATHXASCBVPGSA-UHFFFAOYSA-N
MW294.22 g/mol
LogP5.47
Rot. Bonds2

About 1-(4,5-dimethylcyclopenta-1,4-dien-1-yl)-2-phenylbenzene;titanium

1-(4,5-dimethylcyclopenta-1,4-dien-1-yl)-2-phenylbenzene;titanium (PubChem CID 174347648) has the molecular formula C19H18Ti and a molecular weight of 294.22 g/mol. Its IUPAC name is 1-(4,5-dimethylcyclopenta-1,4-dien-1-yl)-2-phenylbenzene;titanium.

Molecular Properties

Compound Name1-(4,5-dimethylcyclopenta-1,4-dien-1-yl)-2-phenylbenzene;titanium
PubChem CID174347648
Molecular FormulaC19H18Ti
Molecular Weight294.22 g/mol
Exact Mass294.09
IUPAC Name1-(4,5-dimethylcyclopenta-1,4-dien-1-yl)-2-phenylbenzene;titanium
SMILESCC1=C(C)C(c2ccccc2-c2ccccc2)=CC1.[Ti]
InChIInChI=1S/C19H18.Ti/c1-14-12-13-17(15(14)2)19-11-7-6-10-18(19)16-8-4-3-5-9-16;/h3-11,13H,12H2,1-2H3;
InChIKeyOATHXASCBVPGSA-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.22
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethylcyclopenta-1,4-dien-1-yl)-2-phenylbenzene;titanium?
The IUPAC name of 1-(4,5-dimethylcyclopenta-1,4-dien-1-yl)-2-phenylbenzene;titanium (CID 174347648) is 1-(4,5-dimethylcyclopenta-1,4-dien-1-yl)-2-phenylbenzene;titanium.
What is the SMILES notation for 1-(4,5-dimethylcyclopenta-1,4-dien-1-yl)-2-phenylbenzene;titanium?
The canonical SMILES for 1-(4,5-dimethylcyclopenta-1,4-dien-1-yl)-2-phenylbenzene;titanium is CC1=C(C)C(c2ccccc2-c2ccccc2)=CC1.[Ti].
What is the InChIKey of 1-(4,5-dimethylcyclopenta-1,4-dien-1-yl)-2-phenylbenzene;titanium?
The InChIKey is OATHXASCBVPGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18.Ti/c1-14-12-13-17(15(14)2)19-11-7-6-10-18(19)16-8-4-3-5-9-16;/h3-11,13H,12H2,1-2H3;.
What are the key properties of 1-(4,5-dimethylcyclopenta-1,4-dien-1-yl)-2-phenylbenzene;titanium?
1-(4,5-dimethylcyclopenta-1,4-dien-1-yl)-2-phenylbenzene;titanium has a molecular weight of 294.22 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethylcyclopenta-1,4-dien-1-yl)-2-phenylbenzene;titanium is sourced from PubChem (CID 174347648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).