N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-methyl-4-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;4-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile

C130H99N9O4 — CID 159699120

IUPACN-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-methyl-4-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;4-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile
SMILESCN(c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)cc2)cc1)c1ccc([N+](=O)[O-])cc1.CN(c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)cc2)cc1)c1cccc([N+](=O)[O-])c1.CN(c1ccc(C#N)cc1)c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)cc2)cc1
InChIInChI=1S/C44H33N3.2C43H33N3O2/c1-46(40-24-18-33(32-45)19-25-40)41-26-20-36(21-27-41)37-22-28-42(29-23-37)47(43-16-8-14-38(30-43)34-10-4-2-5-11-34)44-17-9-15-39(31-44)35-12-6-3-7-13-35;1-44(40-17-10-20-43(31-40)46(47)48)38-25-21-34(22-26-38)35-23-27-39(28-24-35)45(41-18-8-15-36(29-41)32-11-4-2-5-12-32)42-19-9-16-37(30-42)33-13-6-3-7-14-33;1-44(39-26-28-41(29-27-39)46(47)48)38-22-18-34(19-23-38)35-20-24-40(25-21-35)45(42-16-8-14-36(30-42)32-10-4-2-5-11-32)43-17-9-15-37(31-43)33-12-6-3-7-13-33/h2-31H,1H3;2*2-31H,1H3
InChIKeyMXJXQHZMCWOGND-UHFFFAOYSA-N
MW1851.28 g/mol
LogP35.46
Rot. Bonds26

About N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-methyl-4-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;4-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile

N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-methyl-4-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;4-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile (PubChem CID 159699120) has the molecular formula C130H99N9O4 and a molecular weight of 1851.28 g/mol. Its IUPAC name is N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-methyl-4-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;4-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile.

Molecular Properties

Compound NameN-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-methyl-4-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;4-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile
PubChem CID159699120
Molecular FormulaC130H99N9O4
Molecular Weight1851.28 g/mol
Exact Mass1849.78
IUPAC NameN-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-methyl-4-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;4-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile
SMILESCN(c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)cc2)cc1)c1ccc([N+](=O)[O-])cc1.CN(c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)cc2)cc1)c1cccc([N+](=O)[O-])c1.CN(c1ccc(C#N)cc1)c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)cc2)cc1
InChIInChI=1S/C44H33N3.2C43H33N3O2/c1-46(40-24-18-33(32-45)19-25-40)41-26-20-36(21-27-41)37-22-28-42(29-23-37)47(43-16-8-14-38(30-43)34-10-4-2-5-11-34)44-17-9-15-39(31-44)35-12-6-3-7-13-35;1-44(40-17-10-20-43(31-40)46(47)48)38-25-21-34(22-26-38)35-23-27-39(28-24-35)45(41-18-8-15-36(29-41)32-11-4-2-5-12-32)42-19-9-16-37(30-42)33-13-6-3-7-14-33;1-44(39-26-28-41(29-27-39)46(47)48)38-22-18-34(19-23-38)35-20-24-40(25-21-35)45(42-16-8-14-36(30-42)32-10-4-2-5-11-32)43-17-9-15-37(31-43)33-12-6-3-7-13-33/h2-31H,1H3;2*2-31H,1H3
InChIKeyMXJXQHZMCWOGND-UHFFFAOYSA-N
XLogP35.46
TPSA129.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001851.28
LogP ≤ 535.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-methyl-4-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;4-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-methyl-4-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;4-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile?
The IUPAC name of N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-methyl-4-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;4-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile (CID 159699120) is N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-methyl-4-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;4-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile.
What is the SMILES notation for N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-methyl-4-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;4-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile?
The canonical SMILES for N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-methyl-4-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;4-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile is CN(c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)cc2)cc1)c1ccc([N+](=O)[O-])cc1.CN(c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)cc2)cc1)c1cccc([N+](=O)[O-])c1.CN(c1ccc(C#N)cc1)c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)cc2)cc1.
What is the InChIKey of N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-methyl-4-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;4-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile?
The InChIKey is MXJXQHZMCWOGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N3.2C43H33N3O2/c1-46(40-24-18-33(32-45)19-25-40)41-26-20-36(21-27-41)37-22-28-42(29-23-37)47(43-16-8-14-38(30-43)34-10-4-2-5-11-34)44-17-9-15-39(31-44)35-12-6-3-7-13-35;1-44(40-17-10-20-43(31-40)46(47)48)38-25-21-34(22-26-38)35-23-27-39(28-24-35)45(41-18-8-15-36(29-41)32-11-4-2-5-12-32)42-19-9-16-37(30-42)33-13-6-3-7-14-33;1-44(39-26-28-41(29-27-39)46(47)48)38-22-18-34(19-23-38)35-20-24-40(25-21-35)45(42-16-8-14-36(30-42)32-10-4-2-5-11-32)43-17-9-15-37(31-43)33-12-6-3-7-13-33/h2-31H,1H3;2*2-31H,1H3.
What are the key properties of N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-methyl-4-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;4-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile?
N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-methyl-4-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;4-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile has a molecular weight of 1851.28 g/mol, XLogP of 35.46, 26 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-methyl-4-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;4-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile is sourced from PubChem (CID 159699120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).