N-[[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-chloroboranyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-imine

C54H72BClN6 — CID 132517111

IUPACN-[[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-chloroboranyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-imine
SMILESCC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=NB(Cl)N=c1n(-c2c(C(C)C)cccc2C(C)C)ccn1-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C54H72BClN6/c1-33(2)41-21-17-22-42(34(3)4)49(41)59-29-30-60(50-43(35(5)6)23-18-24-44(50)36(7)8)53(59)57-55(56)58-54-61(51-45(37(9)10)25-19-26-46(51)38(11)12)31-32-62(54)52-47(39(13)14)27-20-28-48(52)40(15)16/h17-40H,1-16H3
InChIKeyVWXPQBWTZHSLKF-UHFFFAOYSA-N
MW851.48 g/mol
LogP14.56
Rot. Bonds14

About N-[[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-chloroboranyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-imine

N-[[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-chloroboranyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-imine (PubChem CID 132517111) has the molecular formula C54H72BClN6 and a molecular weight of 851.48 g/mol. Its IUPAC name is N-[[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-chloroboranyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-imine.

Molecular Properties

Compound NameN-[[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-chloroboranyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-imine
PubChem CID132517111
Molecular FormulaC54H72BClN6
Molecular Weight851.48 g/mol
Exact Mass850.56
IUPAC NameN-[[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-chloroboranyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-imine
SMILESCC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=NB(Cl)N=c1n(-c2c(C(C)C)cccc2C(C)C)ccn1-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C54H72BClN6/c1-33(2)41-21-17-22-42(34(3)4)49(41)59-29-30-60(50-43(35(5)6)23-18-24-44(50)36(7)8)53(59)57-55(56)58-54-61(51-45(37(9)10)25-19-26-46(51)38(11)12)31-32-62(54)52-47(39(13)14)27-20-28-48(52)40(15)16/h17-40H,1-16H3
InChIKeyVWXPQBWTZHSLKF-UHFFFAOYSA-N
XLogP14.56
TPSA44.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.48
LogP ≤ 514.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-ethynyl-methylphosphanium
CID 154700444
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]cobalt
CID 155661815
bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chloronickel);dihydrate
CID 11297642
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]palladium;hydrate
CID 141164951
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]silver;difluoromethane
CID 166438558
benzylidene-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-dichlororuthenium
CID 11468716
1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane
CID 20681040
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-triazole
CID 67468757
2,4,6-trichloro-1,3,5-tris[2,6-di(propan-2-yl)phenyl]-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium
CID 101370288
1-[2,6-di(propan-2-yl)phenyl]imidazole-2-carboxylic acid
CID 69081563
1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane
CID 16714946
CID 71560960
CID 71560960

Frequently Asked Questions

What is the IUPAC name of N-[[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-chloroboranyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-imine?
The IUPAC name of N-[[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-chloroboranyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-imine (CID 132517111) is N-[[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-chloroboranyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-imine.
What is the SMILES notation for N-[[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-chloroboranyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-imine?
The canonical SMILES for N-[[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-chloroboranyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-imine is CC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=NB(Cl)N=c1n(-c2c(C(C)C)cccc2C(C)C)ccn1-c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of N-[[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-chloroboranyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-imine?
The InChIKey is VWXPQBWTZHSLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H72BClN6/c1-33(2)41-21-17-22-42(34(3)4)49(41)59-29-30-60(50-43(35(5)6)23-18-24-44(50)36(7)8)53(59)57-55(56)58-54-61(51-45(37(9)10)25-19-26-46(51)38(11)12)31-32-62(54)52-47(39(13)14)27-20-28-48(52)40(15)16/h17-40H,1-16H3.
What are the key properties of N-[[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-chloroboranyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-imine?
N-[[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-chloroboranyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-imine has a molecular weight of 851.48 g/mol, XLogP of 14.56, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-chloroboranyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-imine is sourced from PubChem (CID 132517111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).