N-bis(2,4,6-tritert-butylanilino)gallanyl-2,4,6-tritert-butylaniline

C54H90GaN3 — CID 16709454

IUPACN-bis(2,4,6-tritert-butylanilino)gallanyl-2,4,6-tritert-butylaniline
SMILESCC(C)(C)c1cc(C(C)(C)C)c(N[Ga](Nc2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)Nc2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/3C18H30N.Ga/c3*1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9;/h3*10-11,19H,1-9H3;/q3*-1;+3
InChIKeyZANBRSYLOYISJR-UHFFFAOYSA-N
MW851.06 g/mol
LogP15.99
Rot. Bonds6

About N-bis(2,4,6-tritert-butylanilino)gallanyl-2,4,6-tritert-butylaniline

N-bis(2,4,6-tritert-butylanilino)gallanyl-2,4,6-tritert-butylaniline (PubChem CID 16709454) has the molecular formula C54H90GaN3 and a molecular weight of 851.06 g/mol. Its IUPAC name is N-bis(2,4,6-tritert-butylanilino)gallanyl-2,4,6-tritert-butylaniline.

Molecular Properties

Compound NameN-bis(2,4,6-tritert-butylanilino)gallanyl-2,4,6-tritert-butylaniline
PubChem CID16709454
Molecular FormulaC54H90GaN3
Molecular Weight851.06 g/mol
Exact Mass849.64
IUPAC NameN-bis(2,4,6-tritert-butylanilino)gallanyl-2,4,6-tritert-butylaniline
SMILESCC(C)(C)c1cc(C(C)(C)C)c(N[Ga](Nc2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)Nc2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/3C18H30N.Ga/c3*1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9;/h3*10-11,19H,1-9H3;/q3*-1;+3
InChIKeyZANBRSYLOYISJR-UHFFFAOYSA-N
XLogP15.99
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.06
LogP ≤ 515.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-bis(2,4,6-tritert-butylanilino)gallanyl-2,4,6-tritert-butylaniline 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

2,4,6-tritert-butyl-N-[methyl-(2,4,6-tritert-butylanilino)gallanyl]aniline
CID 16690033
1,2,3,5-tetratert-butylbenzene
CID 18679123
(2,4,6-tritert-butylphenyl)phosphinite
CID 101376141
N-(2,4-ditert-butyl-6-chlorophenyl)acetamide
CID 12858544
terbium;bis(1,3,5-tritert-butylbenzene)
CID 134902614
CID 15962849
CID 15962849
ditert-butyl-(2,4,6-tritert-butylphenyl)borane
CID 164988762
methyl 2,4,6-tritert-butylbenzoate
CID 5059268
propyl-(2,4,6-tritert-butylphenyl)phosphane
CID 16697508
2,4-ditert-butyl-6-(methylamino)phenol
CID 57470249
CID 158661910
CID 158661910
CID 174137288
CID 174137288

Frequently Asked Questions

What is the IUPAC name of N-bis(2,4,6-tritert-butylanilino)gallanyl-2,4,6-tritert-butylaniline?
The IUPAC name of N-bis(2,4,6-tritert-butylanilino)gallanyl-2,4,6-tritert-butylaniline (CID 16709454) is N-bis(2,4,6-tritert-butylanilino)gallanyl-2,4,6-tritert-butylaniline.
What is the SMILES notation for N-bis(2,4,6-tritert-butylanilino)gallanyl-2,4,6-tritert-butylaniline?
The canonical SMILES for N-bis(2,4,6-tritert-butylanilino)gallanyl-2,4,6-tritert-butylaniline is CC(C)(C)c1cc(C(C)(C)C)c(N[Ga](Nc2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)Nc2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of N-bis(2,4,6-tritert-butylanilino)gallanyl-2,4,6-tritert-butylaniline?
The InChIKey is ZANBRSYLOYISJR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H30N.Ga/c3*1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9;/h3*10-11,19H,1-9H3;/q3*-1;+3.
What are the key properties of N-bis(2,4,6-tritert-butylanilino)gallanyl-2,4,6-tritert-butylaniline?
N-bis(2,4,6-tritert-butylanilino)gallanyl-2,4,6-tritert-butylaniline has a molecular weight of 851.06 g/mol, XLogP of 15.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis(2,4,6-tritert-butylanilino)gallanyl-2,4,6-tritert-butylaniline is sourced from PubChem (CID 16709454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).