N-[[13-(difluoromethylidene)-3-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaenyl]methyl-oxosilyl]-N,2-dimethylpropan-2-amine;titanium;dihydrochloride

C25H27Cl2F2NOSiTi — CID 172996665

IUPACN-[[13-(difluoromethylidene)-3-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaenyl]methyl-oxosilyl]-N,2-dimethylpropan-2-amine;titanium;dihydrochloride
SMILESCN([Si](=O)CC1C=CC2=C1c1ccccc1C(=C(F)F)c1ccccc12)C(C)(C)C.Cl.Cl.[Ti]
InChIInChI=1S/C25H25F2NOSi.2ClH.Ti/c1-25(2,3)28(4)30(29)15-16-13-14-21-17-9-5-6-10-18(17)23(24(26)27)20-12-8-7-11-19(20)22(16)21;;;/h5-14,16H,15H2,1-4H3;2*1H;
InChIKeyFDIKUWGGKAPXED-UHFFFAOYSA-N
MW542.35 g/mol
LogP7.24
Rot. Bonds3

About N-[[13-(difluoromethylidene)-3-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaenyl]methyl-oxosilyl]-N,2-dimethylpropan-2-amine;titanium;dihydrochloride

N-[[13-(difluoromethylidene)-3-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaenyl]methyl-oxosilyl]-N,2-dimethylpropan-2-amine;titanium;dihydrochloride (PubChem CID 172996665) has the molecular formula C25H27Cl2F2NOSiTi and a molecular weight of 542.35 g/mol. Its IUPAC name is N-[[13-(difluoromethylidene)-3-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaenyl]methyl-oxosilyl]-N,2-dimethylpropan-2-amine;titanium;dihydrochloride.

Molecular Properties

Compound NameN-[[13-(difluoromethylidene)-3-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaenyl]methyl-oxosilyl]-N,2-dimethylpropan-2-amine;titanium;dihydrochloride
PubChem CID172996665
Molecular FormulaC25H27Cl2F2NOSiTi
Molecular Weight542.35 g/mol
Exact Mass541.07
IUPAC NameN-[[13-(difluoromethylidene)-3-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaenyl]methyl-oxosilyl]-N,2-dimethylpropan-2-amine;titanium;dihydrochloride
SMILESCN([Si](=O)CC1C=CC2=C1c1ccccc1C(=C(F)F)c1ccccc12)C(C)(C)C.Cl.Cl.[Ti]
InChIInChI=1S/C25H25F2NOSi.2ClH.Ti/c1-25(2,3)28(4)30(29)15-16-13-14-21-17-9-5-6-10-18(17)23(24(26)27)20-12-8-7-11-19(20)22(16)21;;;/h5-14,16H,15H2,1-4H3;2*1H;
InChIKeyFDIKUWGGKAPXED-UHFFFAOYSA-N
XLogP7.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.35
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze N-[[13-(difluoromethylidene)-3-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaenyl]methyl-oxosilyl]-N,2-dimethylpropan-2-amine;titanium;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,2-dimethyl-N-[(13-methylidene-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaenyl)methyl-oxosilyl]propan-2-amine;titanium
CID 87357348
N,2-dimethyl-N-[(13-methylidene-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaenyl)methyl-oxosilyl]propan-2-amine
CID 87063608
N,2-dimethyl-N-[[2-(2-methyl-2-phenylpropyl)-1H-inden-1-yl]methyl-oxosilyl]propan-2-amine;titanium(4+);dichloride
CID 157185777
N-[[2-(cyclohexylmethyl)-1H-inden-1-yl]methyl-oxosilyl]-N,2-dimethylpropan-2-amine;titanium(4+);dichloride
CID 157185328
10-oxatetracyclo[6.5.0.02,7.09,11]trideca-1(8),2,4,6,12-pentaene;hydrate
CID 174513009
3-[2-(9H-fluoren-9-yl)ethyl-methylamino]propanoyl chloride;hydrochloride
CID 87822203
8-methyl-8H-cyclohepta[b]naphthalene-5,11-dione
CID 142086620
4-amino-1-cyclohexyl-4-phenylpentan-3-one
CID 114193549
9H-fluoren-9-ylmethyl N-(1-fluoro-2-methyl-1-oxobutan-2-yl)carbamate
CID 10315254
3-[2-(9H-fluoren-9-yl)ethyl-methylamino]propanoic acid
CID 69412355
9H-fluoren-9-ylmethyl 2-but-2-enyl-2-methylhex-4-enoate
CID 161425763
(2S)-2-[tert-butyl(9H-fluoren-9-ylmethoxycarbonyl)amino]pentanedioic acid
CID 129110739

Frequently Asked Questions

What is the IUPAC name of N-[[13-(difluoromethylidene)-3-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaenyl]methyl-oxosilyl]-N,2-dimethylpropan-2-amine;titanium;dihydrochloride?
The IUPAC name of N-[[13-(difluoromethylidene)-3-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaenyl]methyl-oxosilyl]-N,2-dimethylpropan-2-amine;titanium;dihydrochloride (CID 172996665) is N-[[13-(difluoromethylidene)-3-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaenyl]methyl-oxosilyl]-N,2-dimethylpropan-2-amine;titanium;dihydrochloride.
What is the SMILES notation for N-[[13-(difluoromethylidene)-3-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaenyl]methyl-oxosilyl]-N,2-dimethylpropan-2-amine;titanium;dihydrochloride?
The canonical SMILES for N-[[13-(difluoromethylidene)-3-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaenyl]methyl-oxosilyl]-N,2-dimethylpropan-2-amine;titanium;dihydrochloride is CN([Si](=O)CC1C=CC2=C1c1ccccc1C(=C(F)F)c1ccccc12)C(C)(C)C.Cl.Cl.[Ti].
What is the InChIKey of N-[[13-(difluoromethylidene)-3-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaenyl]methyl-oxosilyl]-N,2-dimethylpropan-2-amine;titanium;dihydrochloride?
The InChIKey is FDIKUWGGKAPXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2NOSi.2ClH.Ti/c1-25(2,3)28(4)30(29)15-16-13-14-21-17-9-5-6-10-18(17)23(24(26)27)20-12-8-7-11-19(20)22(16)21;;;/h5-14,16H,15H2,1-4H3;2*1H;.
What are the key properties of N-[[13-(difluoromethylidene)-3-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaenyl]methyl-oxosilyl]-N,2-dimethylpropan-2-amine;titanium;dihydrochloride?
N-[[13-(difluoromethylidene)-3-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaenyl]methyl-oxosilyl]-N,2-dimethylpropan-2-amine;titanium;dihydrochloride has a molecular weight of 542.35 g/mol, XLogP of 7.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[13-(difluoromethylidene)-3-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaenyl]methyl-oxosilyl]-N,2-dimethylpropan-2-amine;titanium;dihydrochloride is sourced from PubChem (CID 172996665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).