tri(dmp-BIAN)Ga

C84H72GaN6 — CID 139168373

IUPAC—
SMILESCc1cc(C)cc(/N=C2C(=N/c3cc(C)cc(C)c3)/c3cccc4cccc/2c34)c1.Cc1cc(C)cc(/N=C2C(=N/c3cc(C)cc(C)c3)/c3cccc4cccc/2c34)c1.Cc1cc(C)cc(/N=C2C(=N/c3cc(C)cc(C)c3)/c3cccc4cccc/2c34)c1.[Ga]
InChIInChI=1S/3C28H24N2.Ga/c3*1-17-11-18(2)14-22(13-17)29-27-24-9-5-7-21-8-6-10-25(26(21)24)28(27)30-23-15-19(3)12-20(4)16-23;/h3*5-16H,1-4H3;/b3*29-27+,30-28+;
InChIKeyLEEYSCNAVXWTLF-KKYPAGALSA-N
MW1235.26 g/mol
LogP21.61
Rot. Bonds6

About tri(dmp-BIAN)Ga

tri(dmp-BIAN)Ga (PubChem CID 139168373) has the molecular formula C84H72GaN6 and a molecular weight of 1235.26 g/mol.

Molecular Properties

Compound Nametri(dmp-BIAN)Ga
PubChem CID139168373
Molecular FormulaC84H72GaN6
Molecular Weight1235.26 g/mol
Exact Mass1233.51
IUPAC Name—
SMILESCc1cc(C)cc(/N=C2C(=N/c3cc(C)cc(C)c3)/c3cccc4cccc/2c34)c1.Cc1cc(C)cc(/N=C2C(=N/c3cc(C)cc(C)c3)/c3cccc4cccc/2c34)c1.Cc1cc(C)cc(/N=C2C(=N/c3cc(C)cc(C)c3)/c3cccc4cccc/2c34)c1.[Ga]
InChIInChI=1S/3C28H24N2.Ga/c3*1-17-11-18(2)14-22(13-17)29-27-24-9-5-7-21-8-6-10-25(26(21)24)28(27)30-23-15-19(3)12-20(4)16-23;/h3*5-16H,1-4H3;/b3*29-27+,30-28+;
InChIKeyLEEYSCNAVXWTLF-KKYPAGALSA-N
XLogP21.61
TPSA74.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001235.26
LogP ≤ 521.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-N-[3,5-bis(trifluoromethyl)phenyl]-1-N-(3,5-dimethylphenyl)acenaphthylene-1,2-diimine
CID 24862441
1-N,2-N-bis(2,4,6-trimethylphenyl)acenaphthylene-1,2-diimine;bromonickel;carbanide
CID 20789300
1-N,2-N-bis[4-methyl-2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine
CID 102242944
carbanide;1-N,2-N-diphenylacenaphthylene-1,2-diimine;nickel
CID 59475428
1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)acenaphthylene-1,2-diimine
CID 102526185
1-N,2-N-bis(2-benzhydryl-4,6-dimethylphenyl)acenaphthylene-1,2-diimine
CID 132837350
1-N,2-N-bis(4-tert-butyl-2,6-dimethylphenyl)acenaphthylene-1,2-diimine
CID 20789308
1-N,2-N-bis[4-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine
CID 10930458
1-N,2-N-bis[4-methyl-2-[1-(2,4,6-trimethylphenyl)ethyl]phenyl]acenaphthylene-1,2-diimine
CID 11571495
pyrene;1,3-xylene
CID 174892551
fluoranthene;toluene
CID 173324369
acenaphthylene;1,3,5-trimethylbenzene
CID 175249677

Frequently Asked Questions

What is the IUPAC name of tri(dmp-BIAN)Ga?
The IUPAC name of tri(dmp-BIAN)Ga (CID 139168373) is not available.
What is the SMILES notation for tri(dmp-BIAN)Ga?
The canonical SMILES for tri(dmp-BIAN)Ga is Cc1cc(C)cc(/N=C2C(=N/c3cc(C)cc(C)c3)/c3cccc4cccc/2c34)c1.Cc1cc(C)cc(/N=C2C(=N/c3cc(C)cc(C)c3)/c3cccc4cccc/2c34)c1.Cc1cc(C)cc(/N=C2C(=N/c3cc(C)cc(C)c3)/c3cccc4cccc/2c34)c1.[Ga].
What is the InChIKey of tri(dmp-BIAN)Ga?
The InChIKey is LEEYSCNAVXWTLF-KKYPAGALSA-N. The full InChI is InChI=1S/3C28H24N2.Ga/c3*1-17-11-18(2)14-22(13-17)29-27-24-9-5-7-21-8-6-10-25(26(21)24)28(27)30-23-15-19(3)12-20(4)16-23;/h3*5-16H,1-4H3;/b3*29-27+,30-28+;.
What are the key properties of tri(dmp-BIAN)Ga?
tri(dmp-BIAN)Ga has a molecular weight of 1235.26 g/mol, XLogP of 21.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tri(dmp-BIAN)Ga is sourced from PubChem (CID 139168373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).