1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene

C50H42Br4N4 — CID 11320654

IUPAC1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene
SMILESC#Cc1cc(C#Cc2cc(Br)c(C(=[N+]=[N-])c3c(C)cc(C(C)(C)C)cc3C)c(Br)c2)cc(C#Cc2cc(Br)c(C(=[N+]=[N-])c3c(C)cc(C(C)(C)C)cc3C)c(Br)c2)c1
InChIInChI=1S/C50H42Br4N4/c1-12-32-21-33(13-15-35-24-39(51)45(40(52)25-35)47(57-55)43-28(2)17-37(18-29(43)3)49(6,7)8)23-34(22-32)14-16-36-26-41(53)46(42(54)27-36)48(58-56)44-30(4)19-38(20-31(44)5)50(9,10)11/h1,17-27H,2-11H3
InChIKeyKZYWGEGIDFXJRZ-UHFFFAOYSA-N
MW1018.53 g/mol
LogP13.48
Rot. Bonds4

About 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene

1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene (PubChem CID 11320654) has the molecular formula C50H42Br4N4 and a molecular weight of 1018.53 g/mol. Its IUPAC name is 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene.

Molecular Properties

Compound Name1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene
PubChem CID11320654
Molecular FormulaC50H42Br4N4
Molecular Weight1018.53 g/mol
Exact Mass1014.01
IUPAC Name1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene
SMILESC#Cc1cc(C#Cc2cc(Br)c(C(=[N+]=[N-])c3c(C)cc(C(C)(C)C)cc3C)c(Br)c2)cc(C#Cc2cc(Br)c(C(=[N+]=[N-])c3c(C)cc(C(C)(C)C)cc3C)c(Br)c2)c1
InChIInChI=1S/C50H42Br4N4/c1-12-32-21-33(13-15-35-24-39(51)45(40(52)25-35)47(57-55)43-28(2)17-37(18-29(43)3)49(6,7)8)23-34(22-32)14-16-36-26-41(53)46(42(54)27-36)48(58-56)44-30(4)19-38(20-31(44)5)50(9,10)11/h1,17-27H,2-11H3
InChIKeyKZYWGEGIDFXJRZ-UHFFFAOYSA-N
XLogP13.48
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.53
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 11194215
CID 11194215
1,3-Dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-ethynylbenzene
CID 11224960
CID 11309108
CID 11309108
2-[[4-[2-[3,5-Bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]phenyl]ethynyl]-2,6-dibromophenyl]-diazomethyl]-5-tert-butyl-1,3-dimethylbenzene
CID 11378388
2-[3,5-Bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane
CID 11457486
CID 16151637
CID 16151637
2-[[4-[2-[3-[2-[3-[2-[3,5-Bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]-5-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]phenyl]ethynyl]-2,6-dibromophenyl]-diazomethyl]-5-tert-butyl-1,3-dimethylbenzene
CID 16152782
2-[[4-[2-[3-[2-[3,5-Bis[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]phenyl]ethynyl]-2,6-dibromophenyl]-diazomethyl]-5-tert-butyl-1,3-dimethylbenzene
CID 16153506
2-[3,5-Bis[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane
CID 16154632
5-[2-[3-[2-[3,5-Bis[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-[2-[3-bromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-methylphenyl]ethynyl]phenyl]ethynyl]-1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene
CID 16154761
2-[[4-[2-[3-[2-[3-[2-[3,5-Bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]-5-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-2,6-dibromophenyl]methyl]-5-tert-butyl-1,3-dimethylbenzene
CID 22835353
2-[[4-[2-[3-[2-[3,5-Bis[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-2,6-dibromophenyl]methyl]-5-tert-butyl-1,3-dimethylbenzene
CID 22836027

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene?
The IUPAC name of 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene (CID 11320654) is 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene.
What is the SMILES notation for 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene?
The canonical SMILES for 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene is C#Cc1cc(C#Cc2cc(Br)c(C(=[N+]=[N-])c3c(C)cc(C(C)(C)C)cc3C)c(Br)c2)cc(C#Cc2cc(Br)c(C(=[N+]=[N-])c3c(C)cc(C(C)(C)C)cc3C)c(Br)c2)c1.
What is the InChIKey of 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene?
The InChIKey is KZYWGEGIDFXJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42Br4N4/c1-12-32-21-33(13-15-35-24-39(51)45(40(52)25-35)47(57-55)43-28(2)17-37(18-29(43)3)49(6,7)8)23-34(22-32)14-16-36-26-41(53)46(42(54)27-36)48(58-56)44-30(4)19-38(20-31(44)5)50(9,10)11/h1,17-27H,2-11H3.
What are the key properties of 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene?
1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene has a molecular weight of 1018.53 g/mol, XLogP of 13.48, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene is sourced from PubChem (CID 11320654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).