(4-cyanophenyl)methyl-ethyl-(4-tetracen-5-ylphenyl)sulfanium

C34H26NS+ — CID 19993401

IUPAC(4-cyanophenyl)methyl-ethyl-(4-tetracen-5-ylphenyl)sulfanium
SMILESCC[S+](Cc1ccc(C#N)cc1)c1ccc(-c2c3ccccc3cc3cc4ccccc4cc23)cc1
InChIInChI=1S/C34H26NS/c1-2-36(23-25-13-11-24(22-35)12-14-25)31-17-15-26(16-18-31)34-32-10-6-5-9-29(32)20-30-19-27-7-3-4-8-28(27)21-33(30)34/h3-21H,2,23H2,1H3/q+1
InChIKeyCBVKBUWXWYQOIK-UHFFFAOYSA-N
MW480.66 g/mol
LogP8.88
Rot. Bonds5

About (4-cyanophenyl)methyl-ethyl-(4-tetracen-5-ylphenyl)sulfanium

(4-cyanophenyl)methyl-ethyl-(4-tetracen-5-ylphenyl)sulfanium (PubChem CID 19993401) has the molecular formula C34H26NS+ and a molecular weight of 480.66 g/mol. Its IUPAC name is (4-cyanophenyl)methyl-ethyl-(4-tetracen-5-ylphenyl)sulfanium.

Molecular Properties

Compound Name(4-cyanophenyl)methyl-ethyl-(4-tetracen-5-ylphenyl)sulfanium
PubChem CID19993401
Molecular FormulaC34H26NS+
Molecular Weight480.66 g/mol
Exact Mass480.18
IUPAC Name(4-cyanophenyl)methyl-ethyl-(4-tetracen-5-ylphenyl)sulfanium
SMILESCC[S+](Cc1ccc(C#N)cc1)c1ccc(-c2c3ccccc3cc3cc4ccccc4cc23)cc1
InChIInChI=1S/C34H26NS/c1-2-36(23-25-13-11-24(22-35)12-14-25)31-17-15-26(16-18-31)34-32-10-6-5-9-29(32)20-30-19-27-7-3-4-8-28(27)21-33(30)34/h3-21H,2,23H2,1H3/q+1
InChIKeyCBVKBUWXWYQOIK-UHFFFAOYSA-N
XLogP8.88
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(4-cyanophenyl)-3-methylnaphthalen-2-yl]benzonitrile
CID 122383144
4-[2-(dimethylamino)-2-(2-tetracen-5-ylphenyl)ethyl]benzonitrile
CID 88612629
[butyl-[(4-cyanophenyl)methyl]-(3-tetracen-5-ylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 57256246
4-anthracen-1-ylbenzonitrile
CID 151714314
acetonitrile;9-anthracen-9-ylanthracene
CID 71362371
4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile
CID 139525986
4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]benzonitrile
CID 155456746
5,11-bis(4-pentylphenyl)tetracene
CID 132571362
4-phenanthren-9-ylbenzonitrile
CID 89027020
9-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]anthracene
CID 132531033
4-[(2-tetracen-5-ylphenyl)methylsulfanylmethyl]benzonitrile;trifluoromethanesulfonic acid
CID 171930245
4-[3-[6-(4-benzo[a]anthracen-7-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile
CID 167249838

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl-ethyl-(4-tetracen-5-ylphenyl)sulfanium?
The IUPAC name of (4-cyanophenyl)methyl-ethyl-(4-tetracen-5-ylphenyl)sulfanium (CID 19993401) is (4-cyanophenyl)methyl-ethyl-(4-tetracen-5-ylphenyl)sulfanium.
What is the SMILES notation for (4-cyanophenyl)methyl-ethyl-(4-tetracen-5-ylphenyl)sulfanium?
The canonical SMILES for (4-cyanophenyl)methyl-ethyl-(4-tetracen-5-ylphenyl)sulfanium is CC[S+](Cc1ccc(C#N)cc1)c1ccc(-c2c3ccccc3cc3cc4ccccc4cc23)cc1.
What is the InChIKey of (4-cyanophenyl)methyl-ethyl-(4-tetracen-5-ylphenyl)sulfanium?
The InChIKey is CBVKBUWXWYQOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26NS/c1-2-36(23-25-13-11-24(22-35)12-14-25)31-17-15-26(16-18-31)34-32-10-6-5-9-29(32)20-30-19-27-7-3-4-8-28(27)21-33(30)34/h3-21H,2,23H2,1H3/q+1.
What are the key properties of (4-cyanophenyl)methyl-ethyl-(4-tetracen-5-ylphenyl)sulfanium?
(4-cyanophenyl)methyl-ethyl-(4-tetracen-5-ylphenyl)sulfanium has a molecular weight of 480.66 g/mol, XLogP of 8.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl-ethyl-(4-tetracen-5-ylphenyl)sulfanium is sourced from PubChem (CID 19993401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).