1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[(1Z,2E)-3-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]-1-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]prop-2-enylidene]penta-2,4-dienyl]benzene

C65H64Br6N6 — CID 177410934

IUPAC1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[(1Z,2E)-3-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]-1-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]prop-2-enylidene]penta-2,4-dienyl]benzene
SMILESC=C/C(=C\C(=C\C(=C)c1cc(Br)c(C(=[N+]=[N-])c2c(C)cc(C(C)(C)C)cc2C)c(Br)c1)c1cc(Br)c(C(=[N+]=[N-])c2c(C)cc(C(C)(C)C)cc2C)c(Br)c1)c1cc(Br)c(C(=[N+]=[N-])c2c(C)cc(C(C)(C)C)cc2C)c(Br)c1
InChIInChI=1S/C65H64Br6N6/c1-18-40(43-29-50(68)58(51(69)30-43)61(76-73)55-36(5)22-46(23-37(55)6)64(12,13)14)26-42(44-31-52(70)59(53(71)32-44)62(77-74)56-38(7)24-47(25-39(56)8)65(15,16)17)19-33(2)41-27-48(66)57(49(67)28-41)60(75-72)54-34(3)20-45(21-35(54)4)63(9,10)11/h18-32H,1-2H2,3-17H3/b40-26+,42-19-
InChIKeyGAOCOGPNENOTRM-KVRFMUPPSA-N
MW1408.69 g/mol
LogP20.57
Rot. Bonds12

About 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[(1Z,2E)-3-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]-1-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]prop-2-enylidene]penta-2,4-dienyl]benzene

1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[(1Z,2E)-3-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]-1-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]prop-2-enylidene]penta-2,4-dienyl]benzene (PubChem CID 177410934) has the molecular formula C65H64Br6N6 and a molecular weight of 1408.69 g/mol. Its IUPAC name is 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[(1Z,2E)-3-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]-1-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]prop-2-enylidene]penta-2,4-dienyl]benzene.

Molecular Properties

Compound Name1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[(1Z,2E)-3-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]-1-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]prop-2-enylidene]penta-2,4-dienyl]benzene
PubChem CID177410934
Molecular FormulaC65H64Br6N6
Molecular Weight1408.69 g/mol
Exact Mass1402.03
IUPAC Name1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[(1Z,2E)-3-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]-1-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]prop-2-enylidene]penta-2,4-dienyl]benzene
SMILESC=C/C(=C\C(=C\C(=C)c1cc(Br)c(C(=[N+]=[N-])c2c(C)cc(C(C)(C)C)cc2C)c(Br)c1)c1cc(Br)c(C(=[N+]=[N-])c2c(C)cc(C(C)(C)C)cc2C)c(Br)c1)c1cc(Br)c(C(=[N+]=[N-])c2c(C)cc(C(C)(C)C)cc2C)c(Br)c1
InChIInChI=1S/C65H64Br6N6/c1-18-40(43-29-50(68)58(51(69)30-43)61(76-73)55-36(5)22-46(23-37(55)6)64(12,13)14)26-42(44-31-52(70)59(53(71)32-44)62(77-74)56-38(7)24-47(25-39(56)8)65(15,16)17)19-33(2)41-27-48(66)57(49(67)28-41)60(75-72)54-34(3)20-45(21-35(54)4)63(9,10)11/h18-32H,1-2H2,3-17H3/b40-26+,42-19-
InChIKeyGAOCOGPNENOTRM-KVRFMUPPSA-N
XLogP20.57
TPSA109.20 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001408.69
LogP ≤ 520.57
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[(1Z,2E)-3-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]-1-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]prop-2-enylidene]penta-2,4-dienyl]benzene?
The IUPAC name of 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[(1Z,2E)-3-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]-1-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]prop-2-enylidene]penta-2,4-dienyl]benzene (CID 177410934) is 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[(1Z,2E)-3-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]-1-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]prop-2-enylidene]penta-2,4-dienyl]benzene.
What is the SMILES notation for 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[(1Z,2E)-3-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]-1-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]prop-2-enylidene]penta-2,4-dienyl]benzene?
The canonical SMILES for 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[(1Z,2E)-3-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]-1-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]prop-2-enylidene]penta-2,4-dienyl]benzene is C=C/C(=C\C(=C\C(=C)c1cc(Br)c(C(=[N+]=[N-])c2c(C)cc(C(C)(C)C)cc2C)c(Br)c1)c1cc(Br)c(C(=[N+]=[N-])c2c(C)cc(C(C)(C)C)cc2C)c(Br)c1)c1cc(Br)c(C(=[N+]=[N-])c2c(C)cc(C(C)(C)C)cc2C)c(Br)c1.
What is the InChIKey of 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[(1Z,2E)-3-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]-1-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]prop-2-enylidene]penta-2,4-dienyl]benzene?
The InChIKey is GAOCOGPNENOTRM-KVRFMUPPSA-N. The full InChI is InChI=1S/C65H64Br6N6/c1-18-40(43-29-50(68)58(51(69)30-43)61(76-73)55-36(5)22-46(23-37(55)6)64(12,13)14)26-42(44-31-52(70)59(53(71)32-44)62(77-74)56-38(7)24-47(25-39(56)8)65(15,16)17)19-33(2)41-27-48(66)57(49(67)28-41)60(75-72)54-34(3)20-45(21-35(54)4)63(9,10)11/h18-32H,1-2H2,3-17H3/b40-26+,42-19-.
What are the key properties of 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[(1Z,2E)-3-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]-1-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]prop-2-enylidene]penta-2,4-dienyl]benzene?
1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[(1Z,2E)-3-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]-1-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]prop-2-enylidene]penta-2,4-dienyl]benzene has a molecular weight of 1408.69 g/mol, XLogP of 20.57, 12 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-[(1Z,2E)-3-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]-1-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]prop-2-enylidene]penta-2,4-dienyl]benzene is sourced from PubChem (CID 177410934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).