N-[4-[2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylphenanthren-9-amine

C48H38N2 — CID 91078123

IUPACN-[4-[2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylphenanthren-9-amine
SMILESCc1ccccc1N(c1ccc(C=Cc2ccc(N(c3ccccc3)c3cc4ccccc4c4ccccc34)cc2)cc1)c1ccccc1C
InChIInChI=1S/C48H38N2/c1-35-14-6-12-22-46(35)50(47-23-13-7-15-36(47)2)42-32-28-38(29-33-42)25-24-37-26-30-41(31-27-37)49(40-17-4-3-5-18-40)48-34-39-16-8-9-19-43(39)44-20-10-11-21-45(44)48/h3-34H,1-2H3
InChIKeyPWRDKBAWJLMEMJ-UHFFFAOYSA-N
MW642.85 g/mol
LogP13.72
Rot. Bonds8

About N-[4-[2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylphenanthren-9-amine

N-[4-[2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylphenanthren-9-amine (PubChem CID 91078123) has the molecular formula C48H38N2 and a molecular weight of 642.85 g/mol. Its IUPAC name is N-[4-[2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylphenanthren-9-amine.

Molecular Properties

Compound NameN-[4-[2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylphenanthren-9-amine
PubChem CID91078123
Molecular FormulaC48H38N2
Molecular Weight642.85 g/mol
Exact Mass642.30
IUPAC NameN-[4-[2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylphenanthren-9-amine
SMILESCc1ccccc1N(c1ccc(C=Cc2ccc(N(c3ccccc3)c3cc4ccccc4c4ccccc34)cc2)cc1)c1ccccc1C
InChIInChI=1S/C48H38N2/c1-35-14-6-12-22-46(35)50(47-23-13-7-15-36(47)2)42-32-28-38(29-33-42)25-24-37-26-30-41(31-27-37)49(40-17-4-3-5-18-40)48-34-39-16-8-9-19-43(39)44-20-10-11-21-45(44)48/h3-34H,1-2H3
InChIKeyPWRDKBAWJLMEMJ-UHFFFAOYSA-N
XLogP13.72
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.85
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]phenanthren-9-amine
CID 91467214
2-methyl-N-[4-[(E)-2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylaniline
CID 89074819
N-[4-[4-[2-[4-[4-[di(phenanthren-9-yl)amino]phenyl]phenyl]ethenyl]phenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine
CID 90908670
N-naphthalen-2-yl-N-[4-[(E)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenyl]phenanthren-9-amine
CID 89067533
N-[4-[(E)-2-[4-(N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 89074801
1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59806609
N-(2-methylphenyl)-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]naphthalen-2-amine
CID 91294217
N-(2-methylphenyl)-N-[4-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]phenyl]naphthalen-1-amine
CID 89074731
N-[4-[2-[4-[4-(3,5-dimethyl-N-phenanthren-9-ylanilino)phenyl]phenyl]ethenyl]phenyl]-N-(3,5-dimethylphenyl)phenanthren-9-amine
CID 91593050
N-(2-methylphenyl)-N-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]naphthalen-1-amine
CID 89067942
N-phenyl-N-[4-(2-phenylethenyl)phenyl]chrysen-6-amine
CID 76589956
N-[4-[4-[(E)-2-[4-[4-(4-tert-butyl-N-phenanthren-9-ylanilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(4-tert-butylphenyl)phenanthren-9-amine
CID 89067797

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylphenanthren-9-amine?
The IUPAC name of N-[4-[2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylphenanthren-9-amine (CID 91078123) is N-[4-[2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylphenanthren-9-amine.
What is the SMILES notation for N-[4-[2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylphenanthren-9-amine?
The canonical SMILES for N-[4-[2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylphenanthren-9-amine is Cc1ccccc1N(c1ccc(C=Cc2ccc(N(c3ccccc3)c3cc4ccccc4c4ccccc34)cc2)cc1)c1ccccc1C.
What is the InChIKey of N-[4-[2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylphenanthren-9-amine?
The InChIKey is PWRDKBAWJLMEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N2/c1-35-14-6-12-22-46(35)50(47-23-13-7-15-36(47)2)42-32-28-38(29-33-42)25-24-37-26-30-41(31-27-37)49(40-17-4-3-5-18-40)48-34-39-16-8-9-19-43(39)44-20-10-11-21-45(44)48/h3-34H,1-2H3.
What are the key properties of N-[4-[2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylphenanthren-9-amine?
N-[4-[2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylphenanthren-9-amine has a molecular weight of 642.85 g/mol, XLogP of 13.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylphenanthren-9-amine is sourced from PubChem (CID 91078123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).