[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]azanide;dimethylazanide;bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyrrol-1-id-2-ylmethanimine);titanium(4+);toluene

C64H80N8Ti — CID 139143688

IUPAC[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]azanide;dimethylazanide;bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyrrol-1-id-2-ylmethanimine);titanium(4+);toluene
SMILESCC(C)c1cccc(C(C)C)c1/N=C/c1ccc[n-]1.CC(C)c1cccc(C(C)C)c1/N=C/c1ccc[n-]1.C[N-]C.Cc1cc(C)c(-n2ccn(-c3c(C)cc(C)cc3C)c2=[N-])c(C)c1.Cc1ccccc1.[Ti+4]
InChIInChI=1S/C21H24N3.2C17H21N2.C7H8.C2H6N.Ti/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6;2*1-12(2)15-8-5-9-16(13(3)4)17(15)19-11-14-7-6-10-18-14;1-7-5-3-2-4-6-7;1-3-2;/h7-12H,1-6H3;2*5-13H,1-4H3;2-6H,1H3;1-2H3;/q3*-1;;-1;+4/b;2*19-11+;;;
InChIKeyAHEAKMSYWXBOGC-WLUUEIRTSA-N
MW1009.27 g/mol
LogP16.48
Rot. Bonds10

About [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]azanide;dimethylazanide;bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyrrol-1-id-2-ylmethanimine);titanium(4+);toluene

[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]azanide;dimethylazanide;bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyrrol-1-id-2-ylmethanimine);titanium(4+);toluene (PubChem CID 139143688) has the molecular formula C64H80N8Ti and a molecular weight of 1009.27 g/mol. Its IUPAC name is [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]azanide;dimethylazanide;bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyrrol-1-id-2-ylmethanimine);titanium(4+);toluene.

Molecular Properties

Compound Name[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]azanide;dimethylazanide;bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyrrol-1-id-2-ylmethanimine);titanium(4+);toluene
PubChem CID139143688
Molecular FormulaC64H80N8Ti
Molecular Weight1009.27 g/mol
Exact Mass1008.60
IUPAC Name[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]azanide;dimethylazanide;bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyrrol-1-id-2-ylmethanimine);titanium(4+);toluene
SMILESCC(C)c1cccc(C(C)C)c1/N=C/c1ccc[n-]1.CC(C)c1cccc(C(C)C)c1/N=C/c1ccc[n-]1.C[N-]C.Cc1cc(C)c(-n2ccn(-c3c(C)cc(C)cc3C)c2=[N-])c(C)c1.Cc1ccccc1.[Ti+4]
InChIInChI=1S/C21H24N3.2C17H21N2.C7H8.C2H6N.Ti/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6;2*1-12(2)15-8-5-9-16(13(3)4)17(15)19-11-14-7-6-10-18-14;1-7-5-3-2-4-6-7;1-3-2;/h7-12H,1-6H3;2*5-13H,1-4H3;2-6H,1H3;1-2H3;/q3*-1;;-1;+4/b;2*19-11+;;;
InChIKeyAHEAKMSYWXBOGC-WLUUEIRTSA-N
XLogP16.48
TPSA99.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.27
LogP ≤ 516.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]azanide;dimethylazanide;bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyrrol-1-id-2-ylmethanimine);titanium(4+);toluene?
The IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]azanide;dimethylazanide;bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyrrol-1-id-2-ylmethanimine);titanium(4+);toluene (CID 139143688) is [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]azanide;dimethylazanide;bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyrrol-1-id-2-ylmethanimine);titanium(4+);toluene.
What is the SMILES notation for [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]azanide;dimethylazanide;bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyrrol-1-id-2-ylmethanimine);titanium(4+);toluene?
The canonical SMILES for [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]azanide;dimethylazanide;bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyrrol-1-id-2-ylmethanimine);titanium(4+);toluene is CC(C)c1cccc(C(C)C)c1/N=C/c1ccc[n-]1.CC(C)c1cccc(C(C)C)c1/N=C/c1ccc[n-]1.C[N-]C.Cc1cc(C)c(-n2ccn(-c3c(C)cc(C)cc3C)c2=[N-])c(C)c1.Cc1ccccc1.[Ti+4].
What is the InChIKey of [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]azanide;dimethylazanide;bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyrrol-1-id-2-ylmethanimine);titanium(4+);toluene?
The InChIKey is AHEAKMSYWXBOGC-WLUUEIRTSA-N. The full InChI is InChI=1S/C21H24N3.2C17H21N2.C7H8.C2H6N.Ti/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6;2*1-12(2)15-8-5-9-16(13(3)4)17(15)19-11-14-7-6-10-18-14;1-7-5-3-2-4-6-7;1-3-2;/h7-12H,1-6H3;2*5-13H,1-4H3;2-6H,1H3;1-2H3;/q3*-1;;-1;+4/b;2*19-11+;;;.
What are the key properties of [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]azanide;dimethylazanide;bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyrrol-1-id-2-ylmethanimine);titanium(4+);toluene?
[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]azanide;dimethylazanide;bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyrrol-1-id-2-ylmethanimine);titanium(4+);toluene has a molecular weight of 1009.27 g/mol, XLogP of 16.48, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]azanide;dimethylazanide;bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyrrol-1-id-2-ylmethanimine);titanium(4+);toluene is sourced from PubChem (CID 139143688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).