cyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;titanium(4+);dichloride

C25H21Cl2NTi — CID 87863492

IUPACcyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;titanium(4+);dichloride
SMILES[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+4].c1ccc2[cH-]c(-n3c4c(c5ccccc53)CCC4)cc2c1
InChIInChI=1S/C20H16N.C5H5.2ClH.Ti/c1-2-7-15-13-16(12-14(15)6-1)21-19-10-4-3-8-17(19)18-9-5-11-20(18)21;1-2-4-5-3-1;;;/h1-4,6-8,10,12-13H,5,9,11H2;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeySQMDLVDDRKRKFW-UHFFFAOYSA-L
MW454.22 g/mol
LogP0.30
Rot. Bonds1

About cyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;titanium(4+);dichloride

cyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;titanium(4+);dichloride (PubChem CID 87863492) has the molecular formula C25H21Cl2NTi and a molecular weight of 454.22 g/mol. Its IUPAC name is cyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;titanium(4+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;titanium(4+);dichloride
PubChem CID87863492
Molecular FormulaC25H21Cl2NTi
Molecular Weight454.22 g/mol
Exact Mass453.05
IUPAC Namecyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;titanium(4+);dichloride
SMILES[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+4].c1ccc2[cH-]c(-n3c4c(c5ccccc53)CCC4)cc2c1
InChIInChI=1S/C20H16N.C5H5.2ClH.Ti/c1-2-7-15-13-16(12-14(15)6-1)21-19-10-4-3-8-17(19)18-9-5-11-20(18)21;1-2-4-5-3-1;;;/h1-4,6-8,10,12-13H,5,9,11H2;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeySQMDLVDDRKRKFW-UHFFFAOYSA-L
XLogP0.30
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.22
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 cyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;titanium(4+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;titanium(4+);dichloride (CID 87863492) is cyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;titanium(4+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;titanium(4+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;titanium(4+);dichloride is [C-]1=CC=CC1.[Cl-].[Cl-].[Ti+4].c1ccc2[cH-]c(-n3c4c(c5ccccc53)CCC4)cc2c1.
What is the InChIKey of cyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;titanium(4+);dichloride?
The InChIKey is SQMDLVDDRKRKFW-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H16N.C5H5.2ClH.Ti/c1-2-7-15-13-16(12-14(15)6-1)21-19-10-4-3-8-17(19)18-9-5-11-20(18)21;1-2-4-5-3-1;;;/h1-4,6-8,10,12-13H,5,9,11H2;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of cyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;titanium(4+);dichloride?
cyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;titanium(4+);dichloride has a molecular weight of 454.22 g/mol, XLogP of 0.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;titanium(4+);dichloride is sourced from PubChem (CID 87863492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).