N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

C61H43N3S — CID 59707544

IUPACN-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6nc7ccccc7s6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C61H43N3S/c1-4-12-44(13-5-1)47-20-32-53(33-21-47)63(54-34-22-48(23-35-54)45-14-6-2-7-15-45)56-38-26-50(27-39-56)51-28-40-57(41-29-51)64(55-36-24-49(25-37-55)46-16-8-3-9-17-46)58-42-30-52(31-43-58)61-62-59-18-10-11-19-60(59)65-61/h1-43H
InChIKeyDTHAOEYEXMLUFI-UHFFFAOYSA-N
MW850.10 g/mol
LogP17.57
Rot. Bonds11

About N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 59707544) has the molecular formula C61H43N3S and a molecular weight of 850.10 g/mol. Its IUPAC name is N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
PubChem CID59707544
Molecular FormulaC61H43N3S
Molecular Weight850.10 g/mol
Exact Mass849.32
IUPAC NameN-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6nc7ccccc7s6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C61H43N3S/c1-4-12-44(13-5-1)47-20-32-53(33-21-47)63(54-34-22-48(23-35-54)45-14-6-2-7-15-45)56-38-26-50(27-39-56)51-28-40-57(41-29-51)64(55-36-24-49(25-37-55)46-16-8-3-9-17-46)58-42-30-52(31-43-58)61-62-59-18-10-11-19-60(59)65-61/h1-43H
InChIKeyDTHAOEYEXMLUFI-UHFFFAOYSA-N
XLogP17.57
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.10
LogP ≤ 517.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 59707533
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine
CID 159040137
N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 59707513
N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N,4-diphenylaniline;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 158722839
4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino)phenyl]-N-[4-(1-benzothiophen-2-yl)phenyl]-N-phenylaniline
CID 176651579
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-phenylanthracen-2-amine
CID 165150257
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
4-N-(1,3-benzothiazol-2-yl)-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 166918017
N-[4-[4-[N-(1,3-benzothiazol-2-yl)-4-phenylanilino]phenyl]phenyl]-N-(4-phenylphenyl)-1,3-benzothiazol-2-amine
CID 176587430
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 174247496
2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-dinaphthalen-2-ylphenanthrene-2,7-diamine
CID 170266652
9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-N-(4-phenylphenyl)carbazol-3-amine
CID 126585577

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
The IUPAC name of N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (CID 59707544) is N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.
What is the SMILES notation for N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
The canonical SMILES for N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6nc7ccccc7s6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
The InChIKey is DTHAOEYEXMLUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H43N3S/c1-4-12-44(13-5-1)47-20-32-53(33-21-47)63(54-34-22-48(23-35-54)45-14-6-2-7-15-45)56-38-26-50(27-39-56)51-28-40-57(41-29-51)64(55-36-24-49(25-37-55)46-16-8-3-9-17-46)58-42-30-52(31-43-58)61-62-59-18-10-11-19-60(59)65-61/h1-43H.
What are the key properties of N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 850.10 g/mol, XLogP of 17.57, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 59707544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).