2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium

C21H22NTi- — CID 87586683

IUPAC2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium
SMILESCC1=C(c2ccccc2C(C)(C)[N-]c2ccccc2)CC=C1.[Ti]
InChIInChI=1S/C21H22N.Ti/c1-16-10-9-14-18(16)19-13-7-8-15-20(19)21(2,3)22-17-11-5-4-6-12-17;/h4-13,15H,14H2,1-3H3;/q-1;
InChIKeyRQMDDYBARFPESW-UHFFFAOYSA-N
MW336.28 g/mol
LogP6.36
Rot. Bonds4

About 2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium

2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium (PubChem CID 87586683) has the molecular formula C21H22NTi- and a molecular weight of 336.28 g/mol. Its IUPAC name is 2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium.

Molecular Properties

Compound Name2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium
PubChem CID87586683
Molecular FormulaC21H22NTi-
Molecular Weight336.28 g/mol
Exact Mass336.12
IUPAC Name2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium
SMILESCC1=C(c2ccccc2C(C)(C)[N-]c2ccccc2)CC=C1.[Ti]
InChIInChI=1S/C21H22N.Ti/c1-16-10-9-14-18(16)19-13-7-8-15-20(19)21(2,3)22-17-11-5-4-6-12-17;/h4-13,15H,14H2,1-3H3;/q-1;
InChIKeyRQMDDYBARFPESW-UHFFFAOYSA-N
XLogP6.36
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.28
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium?
The IUPAC name of 2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium (CID 87586683) is 2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium.
What is the SMILES notation for 2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium?
The canonical SMILES for 2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium is CC1=C(c2ccccc2C(C)(C)[N-]c2ccccc2)CC=C1.[Ti].
What is the InChIKey of 2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium?
The InChIKey is RQMDDYBARFPESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N.Ti/c1-16-10-9-14-18(16)19-13-7-8-15-20(19)21(2,3)22-17-11-5-4-6-12-17;/h4-13,15H,14H2,1-3H3;/q-1;.
What are the key properties of 2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium?
2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium has a molecular weight of 336.28 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium is sourced from PubChem (CID 87586683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).