2-N,3-N,4-N-tris(2-methylphenyl)-1-N,1-N,2-N,3-N,4-N-pentakis-phenylbenzene-1,2,3,4-tetramine

C57H48N4 — CID 69050247

IUPAC2-N,3-N,4-N-tris(2-methylphenyl)-1-N,1-N,2-N,3-N,4-N-pentakis-phenylbenzene-1,2,3,4-tetramine
SMILESCc1ccccc1N(c1ccccc1)c1ccc(N(c2ccccc2)c2ccccc2)c(N(c2ccccc2)c2ccccc2C)c1N(c1ccccc1)c1ccccc1C
InChIInChI=1S/C57H48N4/c1-43-25-19-22-38-51(43)59(48-32-13-6-14-33-48)55-42-41-54(58(46-28-9-4-10-29-46)47-30-11-5-12-31-47)56(60(49-34-15-7-16-35-49)52-39-23-20-26-44(52)2)57(55)61(50-36-17-8-18-37-50)53-40-24-21-27-45(53)3/h4-42H,1-3H3
InChIKeyQOTOGGPWRNAJAN-UHFFFAOYSA-N
MW789.04 g/mol
LogP16.49
Rot. Bonds12

About 2-N,3-N,4-N-tris(2-methylphenyl)-1-N,1-N,2-N,3-N,4-N-pentakis-phenylbenzene-1,2,3,4-tetramine

2-N,3-N,4-N-tris(2-methylphenyl)-1-N,1-N,2-N,3-N,4-N-pentakis-phenylbenzene-1,2,3,4-tetramine (PubChem CID 69050247) has the molecular formula C57H48N4 and a molecular weight of 789.04 g/mol. Its IUPAC name is 2-N,3-N,4-N-tris(2-methylphenyl)-1-N,1-N,2-N,3-N,4-N-pentakis-phenylbenzene-1,2,3,4-tetramine.

Molecular Properties

Compound Name2-N,3-N,4-N-tris(2-methylphenyl)-1-N,1-N,2-N,3-N,4-N-pentakis-phenylbenzene-1,2,3,4-tetramine
PubChem CID69050247
Molecular FormulaC57H48N4
Molecular Weight789.04 g/mol
Exact Mass788.39
IUPAC Name2-N,3-N,4-N-tris(2-methylphenyl)-1-N,1-N,2-N,3-N,4-N-pentakis-phenylbenzene-1,2,3,4-tetramine
SMILESCc1ccccc1N(c1ccccc1)c1ccc(N(c2ccccc2)c2ccccc2)c(N(c2ccccc2)c2ccccc2C)c1N(c1ccccc1)c1ccccc1C
InChIInChI=1S/C57H48N4/c1-43-25-19-22-38-51(43)59(48-32-13-6-14-33-48)55-42-41-54(58(46-28-9-4-10-29-46)47-30-11-5-12-31-47)56(60(49-34-15-7-16-35-49)52-39-23-20-26-44(52)2)57(55)61(50-36-17-8-18-37-50)53-40-24-21-27-45(53)3/h4-42H,1-3H3
InChIKeyQOTOGGPWRNAJAN-UHFFFAOYSA-N
XLogP16.49
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.04
LogP ≤ 516.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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4-[3,5-dimethyl-4-[N-(2-methylphenyl)-4-(4-phenylphenyl)anilino]phenyl]-2,6-dimethyl-N-(2-methylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 121322879
N-(2,4-dimethylphenyl)-2,4-dimethyl-N-phenylaniline
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5-methoxy-3-N,3-N-bis(2-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine
CID 164786812
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CID 20754054
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Frequently Asked Questions

What is the IUPAC name of 2-N,3-N,4-N-tris(2-methylphenyl)-1-N,1-N,2-N,3-N,4-N-pentakis-phenylbenzene-1,2,3,4-tetramine?
The IUPAC name of 2-N,3-N,4-N-tris(2-methylphenyl)-1-N,1-N,2-N,3-N,4-N-pentakis-phenylbenzene-1,2,3,4-tetramine (CID 69050247) is 2-N,3-N,4-N-tris(2-methylphenyl)-1-N,1-N,2-N,3-N,4-N-pentakis-phenylbenzene-1,2,3,4-tetramine.
What is the SMILES notation for 2-N,3-N,4-N-tris(2-methylphenyl)-1-N,1-N,2-N,3-N,4-N-pentakis-phenylbenzene-1,2,3,4-tetramine?
The canonical SMILES for 2-N,3-N,4-N-tris(2-methylphenyl)-1-N,1-N,2-N,3-N,4-N-pentakis-phenylbenzene-1,2,3,4-tetramine is Cc1ccccc1N(c1ccccc1)c1ccc(N(c2ccccc2)c2ccccc2)c(N(c2ccccc2)c2ccccc2C)c1N(c1ccccc1)c1ccccc1C.
What is the InChIKey of 2-N,3-N,4-N-tris(2-methylphenyl)-1-N,1-N,2-N,3-N,4-N-pentakis-phenylbenzene-1,2,3,4-tetramine?
The InChIKey is QOTOGGPWRNAJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H48N4/c1-43-25-19-22-38-51(43)59(48-32-13-6-14-33-48)55-42-41-54(58(46-28-9-4-10-29-46)47-30-11-5-12-31-47)56(60(49-34-15-7-16-35-49)52-39-23-20-26-44(52)2)57(55)61(50-36-17-8-18-37-50)53-40-24-21-27-45(53)3/h4-42H,1-3H3.
What are the key properties of 2-N,3-N,4-N-tris(2-methylphenyl)-1-N,1-N,2-N,3-N,4-N-pentakis-phenylbenzene-1,2,3,4-tetramine?
2-N,3-N,4-N-tris(2-methylphenyl)-1-N,1-N,2-N,3-N,4-N-pentakis-phenylbenzene-1,2,3,4-tetramine has a molecular weight of 789.04 g/mol, XLogP of 16.49, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N,4-N-tris(2-methylphenyl)-1-N,1-N,2-N,3-N,4-N-pentakis-phenylbenzene-1,2,3,4-tetramine is sourced from PubChem (CID 69050247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).