bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)-2-N,2-N,5-N,5-N-tetramethylpyrrole-2,5-diamine);titanium(4+)

C38H42F4N6Ti — CID 139669429

IUPACbis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)-2-N,2-N,5-N,5-N-tetramethylpyrrole-2,5-diamine);titanium(4+)
SMILESCN(C)c1ccc(N(C)C)n1-c1ccc(F)[c-]c1F.CN(C)c1ccc(N(C)C)n1-c1ccc(F)[c-]c1F.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C14H16F2N3.2C5H5.Ti/c2*1-17(2)13-7-8-14(18(3)4)19(13)12-6-5-10(15)9-11(12)16;2*1-2-4-5-3-1;/h2*5-8H,1-4H3;2*1-5H;/q4*-1;+4
InChIKeyQPUBTCDNIJGVKQ-UHFFFAOYSA-N
MW706.66 g/mol
LogP8.18
Rot. Bonds6

About bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)-2-N,2-N,5-N,5-N-tetramethylpyrrole-2,5-diamine);titanium(4+)

bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)-2-N,2-N,5-N,5-N-tetramethylpyrrole-2,5-diamine);titanium(4+) (PubChem CID 139669429) has the molecular formula C38H42F4N6Ti and a molecular weight of 706.66 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)-2-N,2-N,5-N,5-N-tetramethylpyrrole-2,5-diamine);titanium(4+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)-2-N,2-N,5-N,5-N-tetramethylpyrrole-2,5-diamine);titanium(4+)
PubChem CID139669429
Molecular FormulaC38H42F4N6Ti
Molecular Weight706.66 g/mol
Exact Mass706.29
IUPAC Namebis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)-2-N,2-N,5-N,5-N-tetramethylpyrrole-2,5-diamine);titanium(4+)
SMILESCN(C)c1ccc(N(C)C)n1-c1ccc(F)[c-]c1F.CN(C)c1ccc(N(C)C)n1-c1ccc(F)[c-]c1F.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C14H16F2N3.2C5H5.Ti/c2*1-17(2)13-7-8-14(18(3)4)19(13)12-6-5-10(15)9-11(12)16;2*1-2-4-5-3-1;/h2*5-8H,1-4H3;2*1-5H;/q4*-1;+4
InChIKeyQPUBTCDNIJGVKQ-UHFFFAOYSA-N
XLogP8.18
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.66
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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(1-(2,4-difluorobenzene-3-id-1-yl)-2-N,2-N,5-N,5-N-tetramethylpyrrole-2,5-diamine);titanium(4+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)-2-N,2-N,5-N,5-N-tetramethylpyrrole-2,5-diamine);titanium(4+) (CID 139669429) is bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)-2-N,2-N,5-N,5-N-tetramethylpyrrole-2,5-diamine);titanium(4+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)-2-N,2-N,5-N,5-N-tetramethylpyrrole-2,5-diamine);titanium(4+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)-2-N,2-N,5-N,5-N-tetramethylpyrrole-2,5-diamine);titanium(4+) is CN(C)c1ccc(N(C)C)n1-c1ccc(F)[c-]c1F.CN(C)c1ccc(N(C)C)n1-c1ccc(F)[c-]c1F.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)-2-N,2-N,5-N,5-N-tetramethylpyrrole-2,5-diamine);titanium(4+)?
The InChIKey is QPUBTCDNIJGVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16F2N3.2C5H5.Ti/c2*1-17(2)13-7-8-14(18(3)4)19(13)12-6-5-10(15)9-11(12)16;2*1-2-4-5-3-1;/h2*5-8H,1-4H3;2*1-5H;/q4*-1;+4.
What are the key properties of bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)-2-N,2-N,5-N,5-N-tetramethylpyrrole-2,5-diamine);titanium(4+)?
bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)-2-N,2-N,5-N,5-N-tetramethylpyrrole-2,5-diamine);titanium(4+) has a molecular weight of 706.66 g/mol, XLogP of 8.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);bis(1-(2,4-difluorobenzene-3-id-1-yl)-2-N,2-N,5-N,5-N-tetramethylpyrrole-2,5-diamine);titanium(4+) is sourced from PubChem (CID 139669429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).