1-[3,5-dibromo-4-[diazo-[2,6-dibromo-4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]methyl]phenyl]-2,3,4,5,6-pentakis-phenylbenzene

C85H54Br4N2 — CID 101183761

IUPAC1-[3,5-dibromo-4-[diazo-[2,6-dibromo-4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]methyl]phenyl]-2,3,4,5,6-pentakis-phenylbenzene
SMILES[N-]=[N+]=C(c1c(Br)cc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1Br)c1c(Br)cc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1Br
InChIInChI=1S/C85H54Br4N2/c86-67-51-65(81-77(61-43-23-7-24-44-61)73(57-35-15-3-16-36-57)71(55-31-11-1-12-32-55)74(58-37-17-4-18-38-58)78(81)62-45-25-8-26-46-62)52-68(87)83(67)85(91-90)84-69(88)53-66(54-70(84)89)82-79(63-47-27-9-28-48-63)75(59-39-19-5-20-40-59)72(56-33-13-2-14-34-56)76(60-41-21-6-22-42-60)80(82)64-49-29-10-30-50-64/h1-54H
InChIKeyUDVWWWZCNBESKV-UHFFFAOYSA-N
MW1423.00 g/mol
LogP25.81
Rot. Bonds14

About 1-[3,5-dibromo-4-[diazo-[2,6-dibromo-4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]methyl]phenyl]-2,3,4,5,6-pentakis-phenylbenzene

1-[3,5-dibromo-4-[diazo-[2,6-dibromo-4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]methyl]phenyl]-2,3,4,5,6-pentakis-phenylbenzene (PubChem CID 101183761) has the molecular formula C85H54Br4N2 and a molecular weight of 1423.00 g/mol. Its IUPAC name is 1-[3,5-dibromo-4-[diazo-[2,6-dibromo-4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]methyl]phenyl]-2,3,4,5,6-pentakis-phenylbenzene.

Molecular Properties

Compound Name1-[3,5-dibromo-4-[diazo-[2,6-dibromo-4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]methyl]phenyl]-2,3,4,5,6-pentakis-phenylbenzene
PubChem CID101183761
Molecular FormulaC85H54Br4N2
Molecular Weight1423.00 g/mol
Exact Mass1418.10
IUPAC Name1-[3,5-dibromo-4-[diazo-[2,6-dibromo-4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]methyl]phenyl]-2,3,4,5,6-pentakis-phenylbenzene
SMILES[N-]=[N+]=C(c1c(Br)cc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1Br)c1c(Br)cc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1Br
InChIInChI=1S/C85H54Br4N2/c86-67-51-65(81-77(61-43-23-7-24-44-61)73(57-35-15-3-16-36-57)71(55-31-11-1-12-32-55)74(58-37-17-4-18-38-58)78(81)62-45-25-8-26-46-62)52-68(87)83(67)85(91-90)84-69(88)53-66(54-70(84)89)82-79(63-47-27-9-28-48-63)75(59-39-19-5-20-40-59)72(56-33-13-2-14-34-56)76(60-41-21-6-22-42-60)80(82)64-49-29-10-30-50-64/h1-54H
InChIKeyUDVWWWZCNBESKV-UHFFFAOYSA-N
XLogP25.81
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001423.00
LogP ≤ 525.81
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'}

Analyze 1-[3,5-dibromo-4-[diazo-[2,6-dibromo-4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]methyl]phenyl]-2,3,4,5,6-pentakis-phenylbenzene with MolForge

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Related Compounds

1-Bromo-2-[[2-bromo-4-phenyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-phenyl-3-(trifluoromethyl)benzene
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1,3-Dibromo-2-[diazo-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]methyl]-5-phenylbenzene
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1,3-dibromo-2-[(E)-diazo-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]methyl]-5-phenylbenzene
CID 177548885
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
1,5-Dibromo-2-(6-bromo-3,4-diphenylcyclohexa-1,5-dien-1-yl)-4-(2-bromo-4,5-diphenylphenyl)benzene
CID 57552829
5,15-Bis[3,5-bis(2,4,6-trimethylphenyl)phenyl]-10,20-bis(2,6-dibromophenyl)porphyrin
CID 89396132
1,5-Dibromo-2,4-bis(2-bromo-4,5-diphenylphenyl)benzene
CID 129107758
1,5-Dibromo-2-(2-bromo-4-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(2-bromo-4,5-diphenylphenyl)benzene
CID 129107761
2-Bromo-1-[diazo(phenyl)methyl]pyrene
CID 145863134
1,3-Dibromo-2-(2,6-dibromo-3,4,5-trimethylphenyl)-4,5,6-trimethylbenzene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;5-ethyl-1,2,3-trimethylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1,2,3,5-tetramethylbenzene;1,2,4-trimethylbenzene;1,2,3-trimethyl-5-(3,4,5-trimethylphenyl)benzene;1,3-xylene;1,4-xylene
CID 157077816
1,3-dibromo-2-(2,6-dibromo-3,4,5-trimethylphenyl)-4,5,6-trimethylbenzene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene;1,2,3-trimethyl-5-(3,4,5-trimethylphenyl)benzene;1,2,3-trimethyl-5-[(E)-1-(3,4,5-trimethylphenyl)prop-1-en-2-yl]benzene;1,3-xylene;1,4-xylene
CID 157174290
1,3-Dibromo-2-(2,6-dibromo-3,4,5-trimethylphenyl)-4,5,6-trimethylbenzene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;5-ethyl-1,2,3-trimethylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1,2,3,5-tetramethylbenzene;1,2,4-trimethylbenzene;1,2,3-trimethyl-5-(3,4,5-trimethylphenyl)benzene;1,3-xylene;1,4-xylene
CID 157207875

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-4-[diazo-[2,6-dibromo-4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]methyl]phenyl]-2,3,4,5,6-pentakis-phenylbenzene?
The IUPAC name of 1-[3,5-dibromo-4-[diazo-[2,6-dibromo-4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]methyl]phenyl]-2,3,4,5,6-pentakis-phenylbenzene (CID 101183761) is 1-[3,5-dibromo-4-[diazo-[2,6-dibromo-4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]methyl]phenyl]-2,3,4,5,6-pentakis-phenylbenzene.
What is the SMILES notation for 1-[3,5-dibromo-4-[diazo-[2,6-dibromo-4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]methyl]phenyl]-2,3,4,5,6-pentakis-phenylbenzene?
The canonical SMILES for 1-[3,5-dibromo-4-[diazo-[2,6-dibromo-4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]methyl]phenyl]-2,3,4,5,6-pentakis-phenylbenzene is [N-]=[N+]=C(c1c(Br)cc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1Br)c1c(Br)cc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1Br.
What is the InChIKey of 1-[3,5-dibromo-4-[diazo-[2,6-dibromo-4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]methyl]phenyl]-2,3,4,5,6-pentakis-phenylbenzene?
The InChIKey is UDVWWWZCNBESKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H54Br4N2/c86-67-51-65(81-77(61-43-23-7-24-44-61)73(57-35-15-3-16-36-57)71(55-31-11-1-12-32-55)74(58-37-17-4-18-38-58)78(81)62-45-25-8-26-46-62)52-68(87)83(67)85(91-90)84-69(88)53-66(54-70(84)89)82-79(63-47-27-9-28-48-63)75(59-39-19-5-20-40-59)72(56-33-13-2-14-34-56)76(60-41-21-6-22-42-60)80(82)64-49-29-10-30-50-64/h1-54H.
What are the key properties of 1-[3,5-dibromo-4-[diazo-[2,6-dibromo-4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]methyl]phenyl]-2,3,4,5,6-pentakis-phenylbenzene?
1-[3,5-dibromo-4-[diazo-[2,6-dibromo-4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]methyl]phenyl]-2,3,4,5,6-pentakis-phenylbenzene has a molecular weight of 1423.00 g/mol, XLogP of 25.81, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dibromo-4-[diazo-[2,6-dibromo-4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]methyl]phenyl]-2,3,4,5,6-pentakis-phenylbenzene is sourced from PubChem (CID 101183761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).