N-[4-[4-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]-N-(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline

C70H40N2 — CID 153283347

IUPACN-[4-[4-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]-N-(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline
SMILESC#Cc1cccc(-c2cc(-c3cccc(N(c4ccc(-c5ccc(N(c6ccccc6)c6cccc(C#C)c6C#C)cc5)cc4)c4cccc(C#C)c4C#C)c3)cc(-c3cccc(C#C)c3C#C)c2)c1C#C
InChIInChI=1S/C70H40N2/c1-9-49-25-21-33-67(63(49)13-5)57-45-56(46-58(47-57)68-34-22-26-50(10-2)64(68)14-6)55-29-20-32-62(48-55)72(70-36-24-28-52(12-4)66(70)16-8)61-43-39-54(40-44-61)53-37-41-60(42-38-53)71(59-30-18-17-19-31-59)69-35-23-27-51(11-3)65(69)15-7/h1-8,17-48H
InChIKeyXYZMKTOIZXQWOB-UHFFFAOYSA-N
MW909.10 g/mol
LogP15.14
Rot. Bonds10

About N-[4-[4-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]-N-(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline

N-[4-[4-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]-N-(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline (PubChem CID 153283347) has the molecular formula C70H40N2 and a molecular weight of 909.10 g/mol. Its IUPAC name is N-[4-[4-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]-N-(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline.

Molecular Properties

Compound NameN-[4-[4-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]-N-(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline
PubChem CID153283347
Molecular FormulaC70H40N2
Molecular Weight909.10 g/mol
Exact Mass908.32
IUPAC NameN-[4-[4-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]-N-(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline
SMILESC#Cc1cccc(-c2cc(-c3cccc(N(c4ccc(-c5ccc(N(c6ccccc6)c6cccc(C#C)c6C#C)cc5)cc4)c4cccc(C#C)c4C#C)c3)cc(-c3cccc(C#C)c3C#C)c2)c1C#C
InChIInChI=1S/C70H40N2/c1-9-49-25-21-33-67(63(49)13-5)57-45-56(46-58(47-57)68-34-22-26-50(10-2)64(68)14-6)55-29-20-32-62(48-55)72(70-36-24-28-52(12-4)66(70)16-8)61-43-39-54(40-44-61)53-37-41-60(42-38-53)71(59-30-18-17-19-31-59)69-35-23-27-51(11-3)65(69)15-7/h1-8,17-48H
InChIKeyXYZMKTOIZXQWOB-UHFFFAOYSA-N
XLogP15.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.10
LogP ≤ 515.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[N,3-bis(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline
CID 153283376
N-[4-[4-(N-[9-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]carbazol-3-yl]anilino)phenyl]phenyl]-N,9-diphenylcarbazol-3-amine
CID 153283315
N-(3-phenylphenyl)-N-(4-phenylphenyl)-2-[2-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]aniline
CID 139322197
2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline;2-phenyl-N-(3-phenylphenyl)-N-[3-(2-phenylphenyl)phenyl]aniline;2-phenyl-N-(3-phenylphenyl)-N-[3-(3-phenylphenyl)phenyl]aniline;2-phenyl-N-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]aniline
CID 159359391
2-phenyl-N-(3-phenylphenyl)-N-[4-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 118924577
2-phenyl-N,N-bis(3-phenylphenyl)aniline;4-(4-phenylphenyl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline;2-phenyl-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline
CID 157451830
N-(3-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline
CID 172502893
2-(3,5-diphenylphenyl)-N,N-bis(3-phenylphenyl)aniline;3,5-diphenyl-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline;ethane
CID 145096303
3-[4-(N-phenylanilino)phenyl]-N-[4-[3-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 126502501
N,N-diphenyl-3-[3-[3-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline
CID 118689272
3-phenyl-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline;3-phenyl-N-(4-phenylphenyl)-N-[4-[2-(3-phenylphenyl)phenyl]phenyl]aniline;3-phenyl-N-(4-phenylphenyl)-N-[4-[2-(4-phenylphenyl)phenyl]phenyl]aniline
CID 161496261
N-[3-(3,5-diphenylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)naphthalen-1-amine
CID 166974675

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]-N-(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline?
The IUPAC name of N-[4-[4-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]-N-(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline (CID 153283347) is N-[4-[4-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]-N-(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline.
What is the SMILES notation for N-[4-[4-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]-N-(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline?
The canonical SMILES for N-[4-[4-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]-N-(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline is C#Cc1cccc(-c2cc(-c3cccc(N(c4ccc(-c5ccc(N(c6ccccc6)c6cccc(C#C)c6C#C)cc5)cc4)c4cccc(C#C)c4C#C)c3)cc(-c3cccc(C#C)c3C#C)c2)c1C#C.
What is the InChIKey of N-[4-[4-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]-N-(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline?
The InChIKey is XYZMKTOIZXQWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H40N2/c1-9-49-25-21-33-67(63(49)13-5)57-45-56(46-58(47-57)68-34-22-26-50(10-2)64(68)14-6)55-29-20-32-62(48-55)72(70-36-24-28-52(12-4)66(70)16-8)61-43-39-54(40-44-61)53-37-41-60(42-38-53)71(59-30-18-17-19-31-59)69-35-23-27-51(11-3)65(69)15-7/h1-8,17-48H.
What are the key properties of N-[4-[4-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]-N-(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline?
N-[4-[4-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]-N-(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline has a molecular weight of 909.10 g/mol, XLogP of 15.14, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]-N-(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline is sourced from PubChem (CID 153283347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).