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

C69H60Br6N6 — CID 11378388

IUPAC2-[[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
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=[N+]=[N-])c1c(Br)cc(C#Cc2cc(C#Cc3cc(Br)c(C(=[N+]=[N-])c4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)cc(C#Cc3cc(Br)c(C(=[N+]=[N-])c4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)c2)cc1Br
InChIInChI=1S/C69H60Br6N6/c1-37-22-49(67(7,8)9)23-38(2)58(37)64(79-76)61-52(70)31-46(32-53(61)71)19-16-43-28-44(17-20-47-33-54(72)62(55(73)34-47)65(80-77)59-39(3)24-50(25-40(59)4)68(10,11)12)30-45(29-43)18-21-48-35-56(74)63(57(75)36-48)66(81-78)60-41(5)26-51(27-42(60)6)69(13,14)15/h22-36H,1-15H3
InChIKeyLEJRUAWNHUAXSR-UHFFFAOYSA-N
MW1452.70 g/mol
LogP19.41
Rot. Bonds6

About 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

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 (PubChem CID 11378388) has the molecular formula C69H60Br6N6 and a molecular weight of 1452.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID11378388
Molecular FormulaC69H60Br6N6
Molecular Weight1452.70 g/mol
Exact Mass1446.00
IUPAC Name2-[[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
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=[N+]=[N-])c1c(Br)cc(C#Cc2cc(C#Cc3cc(Br)c(C(=[N+]=[N-])c4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)cc(C#Cc3cc(Br)c(C(=[N+]=[N-])c4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)c2)cc1Br
InChIInChI=1S/C69H60Br6N6/c1-37-22-49(67(7,8)9)23-38(2)58(37)64(79-76)61-52(70)31-46(32-53(61)71)19-16-43-28-44(17-20-47-33-54(72)62(55(73)34-47)65(80-77)59-39(3)24-50(25-40(59)4)68(10,11)12)30-45(29-43)18-21-48-35-56(74)63(57(75)36-48)66(81-78)60-41(5)26-51(27-42(60)6)69(13,14)15/h22-36H,1-15H3
InChIKeyLEJRUAWNHUAXSR-UHFFFAOYSA-N
XLogP19.41
TPSA109.20 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001452.70
LogP ≤ 519.41
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'}

Analyze 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 with MolForge

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Related Compounds

2-[3,5-Dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl-trimethylsilane
CID 11261107
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
CID 11194215
CID 11194215
1,3-Dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-ethynylbenzene
CID 11224960
CID 11309108
CID 11309108
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(C)(C)C)cc(C)c1C(=[N+]=[N-])c1c(Br)cc(C#Cc2cc(C#Cc3cc(Br)c(C(=[N+]=[N-])c4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)cc(C#Cc3cc(Br)c(C(=[N+]=[N-])c4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)c2)cc1Br.
What is the InChIKey of 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?
The InChIKey is LEJRUAWNHUAXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H60Br6N6/c1-37-22-49(67(7,8)9)23-38(2)58(37)64(79-76)61-52(70)31-46(32-53(61)71)19-16-43-28-44(17-20-47-33-54(72)62(55(73)34-47)65(80-77)59-39(3)24-50(25-40(59)4)68(10,11)12)30-45(29-43)18-21-48-35-56(74)63(57(75)36-48)66(81-78)60-41(5)26-51(27-42(60)6)69(13,14)15/h22-36H,1-15H3.
What are the key properties of 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?
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 has a molecular weight of 1452.70 g/mol, XLogP of 19.41, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11378388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).