1-N,3-N,5-N-tris[2-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,3,5-triamine

C78H60N6 — CID 22034592

IUPAC1-N,3-N,5-N-tris[2-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,3,5-triamine
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccccc3Nc3cc(Nc4ccccc4-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc(Nc4ccccc4-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3)cc2)cc1
InChIInChI=1S/C78H60N6/c1-7-25-64(26-8-1)82(65-27-9-2-10-28-65)70-49-43-58(44-50-70)73-37-19-22-40-76(73)79-61-55-62(80-77-41-23-20-38-74(77)59-45-51-71(52-46-59)83(66-29-11-3-12-30-66)67-31-13-4-14-32-67)57-63(56-61)81-78-42-24-21-39-75(78)60-47-53-72(54-48-60)84(68-33-15-5-16-34-68)69-35-17-6-18-36-69/h1-57,79-81H
InChIKeyRXFWQDSDRHCDJH-UHFFFAOYSA-N
MW1081.38 g/mol
LogP22.33
Rot. Bonds18

About 1-N,3-N,5-N-tris[2-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,3,5-triamine

1-N,3-N,5-N-tris[2-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,3,5-triamine (PubChem CID 22034592) has the molecular formula C78H60N6 and a molecular weight of 1081.38 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris[2-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,3,5-triamine.

Molecular Properties

Compound Name1-N,3-N,5-N-tris[2-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,3,5-triamine
PubChem CID22034592
Molecular FormulaC78H60N6
Molecular Weight1081.38 g/mol
Exact Mass1080.49
IUPAC Name1-N,3-N,5-N-tris[2-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,3,5-triamine
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccccc3Nc3cc(Nc4ccccc4-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc(Nc4ccccc4-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3)cc2)cc1
InChIInChI=1S/C78H60N6/c1-7-25-64(26-8-1)82(65-27-9-2-10-28-65)70-49-43-58(44-50-70)73-37-19-22-40-76(73)79-61-55-62(80-77-41-23-20-38-74(77)59-45-51-71(52-46-59)83(66-29-11-3-12-30-66)67-31-13-4-14-32-67)57-63(56-61)81-78-42-24-21-39-75(78)60-47-53-72(54-48-60)84(68-33-15-5-16-34-68)69-35-17-6-18-36-69/h1-57,79-81H
InChIKeyRXFWQDSDRHCDJH-UHFFFAOYSA-N
XLogP22.33
TPSA45.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.38
LogP ≤ 522.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-phenyl-2-[4-(N-phenylanilino)phenyl]aniline
CID 22497353
2-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline
CID 129300972
5-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3,5-triamine
CID 164833179
1-N,3-N-bis(2-phenylphenyl)benzene-1,3-diamine
CID 169027344
4-N,4-N-diphenyl-1-N-[2-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]benzene-1,4-diamine
CID 163698400
2-(4-phenylphenyl)-N-[4-[4-[2-(4-phenylphenyl)anilino]phenyl]phenyl]aniline
CID 69449342
2-[2-[4-(N-phenylanilino)phenyl]anilino]terephthalaldehyde
CID 87842525
4-N,4-N-bis[4-[2-(3-methylphenyl)anilino]phenyl]-1-N-[2-(3-methylphenyl)phenyl]benzene-1,4-diamine
CID 22723550
N-[4-[2-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 121386996
4-[4,5-diphenyl-2-[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline
CID 58943769
benzene;N,2-diphenylaniline
CID 175029921
N-[2-[4-(N-phenylanilino)phenyl]phenyl]quinoxalin-2-amine
CID 174522188

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris[2-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,3,5-triamine?
The IUPAC name of 1-N,3-N,5-N-tris[2-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,3,5-triamine (CID 22034592) is 1-N,3-N,5-N-tris[2-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,3,5-triamine.
What is the SMILES notation for 1-N,3-N,5-N-tris[2-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,3,5-triamine?
The canonical SMILES for 1-N,3-N,5-N-tris[2-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,3,5-triamine is c1ccc(N(c2ccccc2)c2ccc(-c3ccccc3Nc3cc(Nc4ccccc4-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc(Nc4ccccc4-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3)cc2)cc1.
What is the InChIKey of 1-N,3-N,5-N-tris[2-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,3,5-triamine?
The InChIKey is RXFWQDSDRHCDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H60N6/c1-7-25-64(26-8-1)82(65-27-9-2-10-28-65)70-49-43-58(44-50-70)73-37-19-22-40-76(73)79-61-55-62(80-77-41-23-20-38-74(77)59-45-51-71(52-46-59)83(66-29-11-3-12-30-66)67-31-13-4-14-32-67)57-63(56-61)81-78-42-24-21-39-75(78)60-47-53-72(54-48-60)84(68-33-15-5-16-34-68)69-35-17-6-18-36-69/h1-57,79-81H.
What are the key properties of 1-N,3-N,5-N-tris[2-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,3,5-triamine?
1-N,3-N,5-N-tris[2-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,3,5-triamine has a molecular weight of 1081.38 g/mol, XLogP of 22.33, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris[2-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,3,5-triamine is sourced from PubChem (CID 22034592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).