2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-dibromo-6-(4-methylphenyl)phenyl]butane-2,3-diimine

C43H36Br2N2 — CID 21028027

IUPAC2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-dibromo-6-(4-methylphenyl)phenyl]butane-2,3-diimine
SMILESCC(=N\c1c(Br)cc(Br)cc1-c1ccc(C)cc1)/C(C)=N/c1c(-c2ccc(C)cc2)cc(-c2ccccc2)cc1-c1ccc(C)cc1
InChIInChI=1S/C43H36Br2N2/c1-27-11-17-33(18-12-27)38-23-36(32-9-7-6-8-10-32)24-39(34-19-13-28(2)14-20-34)42(38)46-30(4)31(5)47-43-40(25-37(44)26-41(43)45)35-21-15-29(3)16-22-35/h6-26H,1-5H3/b46-30+,47-31+
InChIKeyLVSSPBNOUVCSCR-DWBUZRECSA-N
MW740.58 g/mol
LogP13.69
Rot. Bonds7

About 2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-dibromo-6-(4-methylphenyl)phenyl]butane-2,3-diimine

2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-dibromo-6-(4-methylphenyl)phenyl]butane-2,3-diimine (PubChem CID 21028027) has the molecular formula C43H36Br2N2 and a molecular weight of 740.58 g/mol. Its IUPAC name is 2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-dibromo-6-(4-methylphenyl)phenyl]butane-2,3-diimine.

Molecular Properties

Compound Name2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-dibromo-6-(4-methylphenyl)phenyl]butane-2,3-diimine
PubChem CID21028027
Molecular FormulaC43H36Br2N2
Molecular Weight740.58 g/mol
Exact Mass738.12
IUPAC Name2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-dibromo-6-(4-methylphenyl)phenyl]butane-2,3-diimine
SMILESCC(=N\c1c(Br)cc(Br)cc1-c1ccc(C)cc1)/C(C)=N/c1c(-c2ccc(C)cc2)cc(-c2ccccc2)cc1-c1ccc(C)cc1
InChIInChI=1S/C43H36Br2N2/c1-27-11-17-33(18-12-27)38-23-36(32-9-7-6-8-10-32)24-39(34-19-13-28(2)14-20-34)42(38)46-30(4)31(5)47-43-40(25-37(44)26-41(43)45)35-21-15-29(3)16-22-35/h6-26H,1-5H3/b46-30+,47-31+
InChIKeyLVSSPBNOUVCSCR-DWBUZRECSA-N
XLogP13.69
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.58
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-bromo-4-(4-methylphenyl)-2-phenylbenzene
CID 70958469
azane;(2,4-dibromo-6-phenylphenyl)-phenyldiazene
CID 87095456
CID 15104222
CID 15104222
1-(4-methylphenyl)-3,5-bis(4-phenylphenyl)benzene
CID 142935427
1-methyl-4-(4-methylphenyl)-2-phenylbenzene
CID 18683184
4-bromo-2,6-diphenylphenol
CID 11147454
1-methyl-3-[4-[3-(4-methylphenyl)-5-phenylphenyl]phenyl]-5-phenylbenzene
CID 58892417
2,5-dibromo-1,3-diphenylbenzene
CID 142746562
1,5-dibromo-2-methoxy-3-phenylbenzene
CID 164895909
4-methyl-N-(2,4,6-triphenylphenyl)benzamide
CID 12729541
1,3-dibromo-5-phenylbenzene
CID 3014933
1,4-dibromo-2-(4-methylphenyl)benzene
CID 18458568

Frequently Asked Questions

What is the IUPAC name of 2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-dibromo-6-(4-methylphenyl)phenyl]butane-2,3-diimine?
The IUPAC name of 2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-dibromo-6-(4-methylphenyl)phenyl]butane-2,3-diimine (CID 21028027) is 2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-dibromo-6-(4-methylphenyl)phenyl]butane-2,3-diimine.
What is the SMILES notation for 2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-dibromo-6-(4-methylphenyl)phenyl]butane-2,3-diimine?
The canonical SMILES for 2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-dibromo-6-(4-methylphenyl)phenyl]butane-2,3-diimine is CC(=N\c1c(Br)cc(Br)cc1-c1ccc(C)cc1)/C(C)=N/c1c(-c2ccc(C)cc2)cc(-c2ccccc2)cc1-c1ccc(C)cc1.
What is the InChIKey of 2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-dibromo-6-(4-methylphenyl)phenyl]butane-2,3-diimine?
The InChIKey is LVSSPBNOUVCSCR-DWBUZRECSA-N. The full InChI is InChI=1S/C43H36Br2N2/c1-27-11-17-33(18-12-27)38-23-36(32-9-7-6-8-10-32)24-39(34-19-13-28(2)14-20-34)42(38)46-30(4)31(5)47-43-40(25-37(44)26-41(43)45)35-21-15-29(3)16-22-35/h6-26H,1-5H3/b46-30+,47-31+.
What are the key properties of 2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-dibromo-6-(4-methylphenyl)phenyl]butane-2,3-diimine?
2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-dibromo-6-(4-methylphenyl)phenyl]butane-2,3-diimine has a molecular weight of 740.58 g/mol, XLogP of 13.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-dibromo-6-(4-methylphenyl)phenyl]butane-2,3-diimine is sourced from PubChem (CID 21028027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).