4-[[4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;naphthalene-1-sulfonic acid

C52H54N2O3S — CID 90760054

IUPAC4-[[4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;naphthalene-1-sulfonic acid
SMILESCCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2)=c2ccc(=C(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc1.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C42H46N2.C10H8O3S/c1-7-43(8-2)39-27-23-37(24-28-39)42(38-25-29-40(30-26-38)44(9-3)10-4)36-21-19-35(20-22-36)41(33-15-11-31(5)12-16-33)34-17-13-32(6)14-18-34;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h11-30H,7-10H2,1-6H3;1-7H,(H,11,12,13)
InChIKeyVRPATADAMONTKI-UHFFFAOYSA-N
MW787.08 g/mol
LogP10.58
Rot. Bonds11

About 4-[[4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;naphthalene-1-sulfonic acid

4-[[4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;naphthalene-1-sulfonic acid (PubChem CID 90760054) has the molecular formula C52H54N2O3S and a molecular weight of 787.08 g/mol. Its IUPAC name is 4-[[4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-[[4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;naphthalene-1-sulfonic acid
PubChem CID90760054
Molecular FormulaC52H54N2O3S
Molecular Weight787.08 g/mol
Exact Mass786.39
IUPAC Name4-[[4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;naphthalene-1-sulfonic acid
SMILESCCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2)=c2ccc(=C(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc1.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C42H46N2.C10H8O3S/c1-7-43(8-2)39-27-23-37(24-28-39)42(38-25-29-40(30-26-38)44(9-3)10-4)36-21-19-35(20-22-36)41(33-15-11-31(5)12-16-33)34-17-13-32(6)14-18-34;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h11-30H,7-10H2,1-6H3;1-7H,(H,11,12,13)
InChIKeyVRPATADAMONTKI-UHFFFAOYSA-N
XLogP10.58
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.08
LogP ≤ 510.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

naphthalene-1-sulfonic acid
CID 158712346
methanamine;naphthalene-1-sulfonic acid
CID 174421353
CID 87877281
CID 87877281
aluminum naphthalene-1-sulfonic acid
CID 19753639
N-[4-(diethylamino)-2-methylphenyl]naphthalene-1-sulfonamide
CID 3863600
naphthalene-1-sulfonic acid;propan-2-one
CID 159625116
lithium;hydride;naphthalene-1-sulfonic acid;hydrate
CID 173436914
potassium;hydride;naphthalene-1-sulfonic acid
CID 173036389
6-[2-(diethylamino)-5-[[4-(diethylamino)-2-methylphenyl]-[4-(diethylamino)phenyl]methyl]-4-methylphenyl]naphthalene-1-sulfonic acid
CID 144754054
bis(2-methylprop-1-ene);naphthalene-1-sulfonic acid
CID 87267180
2-methylaniline;naphthalene-1-sulfonic acid
CID 87775732
CID 87599032
CID 87599032

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;naphthalene-1-sulfonic acid?
The IUPAC name of 4-[[4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;naphthalene-1-sulfonic acid (CID 90760054) is 4-[[4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;naphthalene-1-sulfonic acid.
What is the SMILES notation for 4-[[4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;naphthalene-1-sulfonic acid?
The canonical SMILES for 4-[[4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;naphthalene-1-sulfonic acid is CCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2)=c2ccc(=C(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc1.O=S(=O)(O)c1cccc2ccccc12.
What is the InChIKey of 4-[[4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;naphthalene-1-sulfonic acid?
The InChIKey is VRPATADAMONTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N2.C10H8O3S/c1-7-43(8-2)39-27-23-37(24-28-39)42(38-25-29-40(30-26-38)44(9-3)10-4)36-21-19-35(20-22-36)41(33-15-11-31(5)12-16-33)34-17-13-32(6)14-18-34;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h11-30H,7-10H2,1-6H3;1-7H,(H,11,12,13).
What are the key properties of 4-[[4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;naphthalene-1-sulfonic acid?
4-[[4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;naphthalene-1-sulfonic acid has a molecular weight of 787.08 g/mol, XLogP of 10.58, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline;naphthalene-1-sulfonic acid is sourced from PubChem (CID 90760054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).