bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-4-methyl-N-propan-2-ylaniline);titanium(4+)

C46H50F4N2Ti — CID 19986413

IUPACbis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-4-methyl-N-propan-2-ylaniline);titanium(4+)
SMILESCc1ccc(N(CCc2ccc(F)[c-]c2F)C(C)C)cc1.Cc1ccc(N(CCc2ccc(F)[c-]c2F)C(C)C)cc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C18H20F2N.2C5H5.Ti/c2*1-13(2)21(17-8-4-14(3)5-9-17)11-10-15-6-7-16(19)12-18(15)20;2*1-2-4-5-3-1;/h2*4-9,13H,10-11H2,1-3H3;2*1-3H,4H2;/q4*-1;+4
InChIKeyNEEAVNDRUPAYCF-UHFFFAOYSA-N
MW754.78 g/mol
LogP11.67
Rot. Bonds10

About bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-4-methyl-N-propan-2-ylaniline);titanium(4+)

bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-4-methyl-N-propan-2-ylaniline);titanium(4+) (PubChem CID 19986413) has the molecular formula C46H50F4N2Ti and a molecular weight of 754.78 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-4-methyl-N-propan-2-ylaniline);titanium(4+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-4-methyl-N-propan-2-ylaniline);titanium(4+)
PubChem CID19986413
Molecular FormulaC46H50F4N2Ti
Molecular Weight754.78 g/mol
Exact Mass754.34
IUPAC Namebis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-4-methyl-N-propan-2-ylaniline);titanium(4+)
SMILESCc1ccc(N(CCc2ccc(F)[c-]c2F)C(C)C)cc1.Cc1ccc(N(CCc2ccc(F)[c-]c2F)C(C)C)cc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C18H20F2N.2C5H5.Ti/c2*1-13(2)21(17-8-4-14(3)5-9-17)11-10-15-6-7-16(19)12-18(15)20;2*1-2-4-5-3-1;/h2*4-9,13H,10-11H2,1-3H3;2*1-3H,4H2;/q4*-1;+4
InChIKeyNEEAVNDRUPAYCF-UHFFFAOYSA-N
XLogP11.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.78
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-4-methyl-N-propan-2-ylaniline);titanium(4+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-4-methyl-N-propan-2-ylaniline);titanium(4+) (CID 19986413) is bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-4-methyl-N-propan-2-ylaniline);titanium(4+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-4-methyl-N-propan-2-ylaniline);titanium(4+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-4-methyl-N-propan-2-ylaniline);titanium(4+) is Cc1ccc(N(CCc2ccc(F)[c-]c2F)C(C)C)cc1.Cc1ccc(N(CCc2ccc(F)[c-]c2F)C(C)C)cc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4].
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-4-methyl-N-propan-2-ylaniline);titanium(4+)?
The InChIKey is NEEAVNDRUPAYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H20F2N.2C5H5.Ti/c2*1-13(2)21(17-8-4-14(3)5-9-17)11-10-15-6-7-16(19)12-18(15)20;2*1-2-4-5-3-1;/h2*4-9,13H,10-11H2,1-3H3;2*1-3H,4H2;/q4*-1;+4.
What are the key properties of bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-4-methyl-N-propan-2-ylaniline);titanium(4+)?
bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-4-methyl-N-propan-2-ylaniline);titanium(4+) has a molecular weight of 754.78 g/mol, XLogP of 11.67, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-4-methyl-N-propan-2-ylaniline);titanium(4+) is sourced from PubChem (CID 19986413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).