N-(4-chlorophenyl)-3-methyl-N-[4-[(E)-2-(10-methylanthracen-9-yl)ethenyl]phenyl]aniline

C36H28ClN — CID 58611407

IUPACN-(4-chlorophenyl)-3-methyl-N-[4-[(E)-2-(10-methylanthracen-9-yl)ethenyl]phenyl]aniline
SMILESCc1cccc(N(c2ccc(Cl)cc2)c2ccc(/C=C/c3c4ccccc4c(C)c4ccccc34)cc2)c1
InChIInChI=1S/C36H28ClN/c1-25-8-7-9-31(24-25)38(30-21-17-28(37)18-22-30)29-19-14-27(15-20-29)16-23-36-34-12-5-3-10-32(34)26(2)33-11-4-6-13-35(33)36/h3-24H,1-2H3/b23-16+
InChIKeyANILQDOSBZLFQM-XQNSMLJCSA-N
MW510.08 g/mol
LogP10.90
Rot. Bonds5

About N-(4-chlorophenyl)-3-methyl-N-[4-[(E)-2-(10-methylanthracen-9-yl)ethenyl]phenyl]aniline

N-(4-chlorophenyl)-3-methyl-N-[4-[(E)-2-(10-methylanthracen-9-yl)ethenyl]phenyl]aniline (PubChem CID 58611407) has the molecular formula C36H28ClN and a molecular weight of 510.08 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-methyl-N-[4-[(E)-2-(10-methylanthracen-9-yl)ethenyl]phenyl]aniline.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-methyl-N-[4-[(E)-2-(10-methylanthracen-9-yl)ethenyl]phenyl]aniline
PubChem CID58611407
Molecular FormulaC36H28ClN
Molecular Weight510.08 g/mol
Exact Mass509.19
IUPAC NameN-(4-chlorophenyl)-3-methyl-N-[4-[(E)-2-(10-methylanthracen-9-yl)ethenyl]phenyl]aniline
SMILESCc1cccc(N(c2ccc(Cl)cc2)c2ccc(/C=C/c3c4ccccc4c(C)c4ccccc34)cc2)c1
InChIInChI=1S/C36H28ClN/c1-25-8-7-9-31(24-25)38(30-21-17-28(37)18-22-30)29-19-14-27(15-20-29)16-23-36-34-12-5-3-10-32(34)26(2)33-11-4-6-13-35(33)36/h3-24H,1-2H3/b23-16+
InChIKeyANILQDOSBZLFQM-XQNSMLJCSA-N
XLogP10.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.08
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-methyl-N-[4-[(E)-2-(10-methylanthracen-9-yl)ethenyl]phenyl]aniline?
The IUPAC name of N-(4-chlorophenyl)-3-methyl-N-[4-[(E)-2-(10-methylanthracen-9-yl)ethenyl]phenyl]aniline (CID 58611407) is N-(4-chlorophenyl)-3-methyl-N-[4-[(E)-2-(10-methylanthracen-9-yl)ethenyl]phenyl]aniline.
What is the SMILES notation for N-(4-chlorophenyl)-3-methyl-N-[4-[(E)-2-(10-methylanthracen-9-yl)ethenyl]phenyl]aniline?
The canonical SMILES for N-(4-chlorophenyl)-3-methyl-N-[4-[(E)-2-(10-methylanthracen-9-yl)ethenyl]phenyl]aniline is Cc1cccc(N(c2ccc(Cl)cc2)c2ccc(/C=C/c3c4ccccc4c(C)c4ccccc34)cc2)c1.
What is the InChIKey of N-(4-chlorophenyl)-3-methyl-N-[4-[(E)-2-(10-methylanthracen-9-yl)ethenyl]phenyl]aniline?
The InChIKey is ANILQDOSBZLFQM-XQNSMLJCSA-N. The full InChI is InChI=1S/C36H28ClN/c1-25-8-7-9-31(24-25)38(30-21-17-28(37)18-22-30)29-19-14-27(15-20-29)16-23-36-34-12-5-3-10-32(34)26(2)33-11-4-6-13-35(33)36/h3-24H,1-2H3/b23-16+.
What are the key properties of N-(4-chlorophenyl)-3-methyl-N-[4-[(E)-2-(10-methylanthracen-9-yl)ethenyl]phenyl]aniline?
N-(4-chlorophenyl)-3-methyl-N-[4-[(E)-2-(10-methylanthracen-9-yl)ethenyl]phenyl]aniline has a molecular weight of 510.08 g/mol, XLogP of 10.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-methyl-N-[4-[(E)-2-(10-methylanthracen-9-yl)ethenyl]phenyl]aniline is sourced from PubChem (CID 58611407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).