[2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]naphthalen-1-yl]methyl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride

C28H31Cl2N2Ti — CID 87501372

IUPAC[2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]naphthalen-1-yl]methyl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride
SMILESCc1cc(C)c([N-]Cc2c(C3=C(CN(C)C)C=CC3)ccc3ccccc23)c(C)c1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C28H31N2.2ClH.Ti/c1-19-15-20(2)28(21(3)16-19)29-17-27-24-11-7-6-9-22(24)13-14-26(27)25-12-8-10-23(25)18-30(4)5;;;/h6-11,13-16H,12,17-18H2,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeyNZCUCUATAPSMBT-UHFFFAOYSA-L
MW514.34 g/mol
LogP1.25
Rot. Bonds6

About [2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]naphthalen-1-yl]methyl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride

[2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]naphthalen-1-yl]methyl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride (PubChem CID 87501372) has the molecular formula C28H31Cl2N2Ti and a molecular weight of 514.34 g/mol. Its IUPAC name is [2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]naphthalen-1-yl]methyl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride.

Molecular Properties

Compound Name[2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]naphthalen-1-yl]methyl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride
PubChem CID87501372
Molecular FormulaC28H31Cl2N2Ti
Molecular Weight514.34 g/mol
Exact Mass513.13
IUPAC Name[2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]naphthalen-1-yl]methyl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride
SMILESCc1cc(C)c([N-]Cc2c(C3=C(CN(C)C)C=CC3)ccc3ccccc23)c(C)c1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C28H31N2.2ClH.Ti/c1-19-15-20(2)28(21(3)16-19)29-17-27-24-11-7-6-9-22(24)13-14-26(27)25-12-8-10-23(25)18-30(4)5;;;/h6-11,13-16H,12,17-18H2,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeyNZCUCUATAPSMBT-UHFFFAOYSA-L
XLogP1.25
TPSA17.34 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.34
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]naphthalen-1-yl]methyl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride?
The IUPAC name of [2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]naphthalen-1-yl]methyl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride (CID 87501372) is [2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]naphthalen-1-yl]methyl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride.
What is the SMILES notation for [2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]naphthalen-1-yl]methyl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride?
The canonical SMILES for [2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]naphthalen-1-yl]methyl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride is Cc1cc(C)c([N-]Cc2c(C3=C(CN(C)C)C=CC3)ccc3ccccc23)c(C)c1.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of [2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]naphthalen-1-yl]methyl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride?
The InChIKey is NZCUCUATAPSMBT-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H31N2.2ClH.Ti/c1-19-15-20(2)28(21(3)16-19)29-17-27-24-11-7-6-9-22(24)13-14-26(27)25-12-8-10-23(25)18-30(4)5;;;/h6-11,13-16H,12,17-18H2,1-5H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of [2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]naphthalen-1-yl]methyl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride?
[2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]naphthalen-1-yl]methyl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride has a molecular weight of 514.34 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]naphthalen-1-yl]methyl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride is sourced from PubChem (CID 87501372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).