dimethyl-[2-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]ethyl]sulfanium

C42H33S+ — CID 144945899

IUPACdimethyl-[2-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]ethyl]sulfanium
SMILESC[S+](C)CCc1c2ccccc2cc2c1ccc1c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cccc12
InChIInChI=1S/C42H33S/c1-43(2)26-25-34-30-16-7-6-15-29(30)27-40-31-21-12-22-35(32(31)23-24-33(34)40)42-38-19-10-8-17-36(38)41(28-13-4-3-5-14-28)37-18-9-11-20-39(37)42/h3-24,27H,25-26H2,1-2H3/q+1
InChIKeyHOQKBOZBYKNFHP-UHFFFAOYSA-N
MW569.79 g/mol
LogP11.21
Rot. Bonds5

About dimethyl-[2-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]ethyl]sulfanium

dimethyl-[2-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]ethyl]sulfanium (PubChem CID 144945899) has the molecular formula C42H33S+ and a molecular weight of 569.79 g/mol. Its IUPAC name is dimethyl-[2-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]ethyl]sulfanium.

Molecular Properties

Compound Namedimethyl-[2-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]ethyl]sulfanium
PubChem CID144945899
Molecular FormulaC42H33S+
Molecular Weight569.79 g/mol
Exact Mass569.23
IUPAC Namedimethyl-[2-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]ethyl]sulfanium
SMILESC[S+](C)CCc1c2ccccc2cc2c1ccc1c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cccc12
InChIInChI=1S/C42H33S/c1-43(2)26-25-34-30-16-7-6-15-29(30)27-40-31-21-12-22-35(32(31)23-24-33(34)40)42-38-19-10-8-17-36(38)41(28-13-4-3-5-14-28)37-18-9-11-20-39(37)42/h3-24,27H,25-26H2,1-2H3/q+1
InChIKeyHOQKBOZBYKNFHP-UHFFFAOYSA-N
XLogP11.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.79
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7-ethyl-4-[10-(2-phenylphenyl)anthracen-9-yl]benzo[a]anthracene
CID 168838173
4-(10-methylanthracen-9-yl)-7-phenylbenzo[a]anthracene
CID 123622975
4-(10-phenylanthracen-9-yl)benzo[a]anthracene
CID 59412708
5-naphthalen-1-yl-12-phenyltetracene
CID 59307463
9-(6-naphthalen-1-ylnaphthalen-1-yl)-10-phenylanthracene
CID 123682471
4,11-bis(10-phenylanthracen-9-yl)benzo[a]anthracene
CID 123941772
9-naphthalen-1-yl-2-(9-naphthalen-1-yl-10-phenylanthracen-2-yl)-10-phenylanthracene
CID 59557553
6-(10-phenylanthracen-9-yl)chrysene
CID 123188642
9-phenanthren-1-yl-10-[3-(3-phenylphenyl)phenyl]anthracene
CID 176590384
4-(3-tert-butyl-10-phenylanthracen-9-yl)-7-methylbenzo[a]anthracene
CID 123739024
2-(4-methylphenyl)-10-naphthalen-1-yl-9-phenylanthracene
CID 59766405
2-(3-naphthalen-1-yl-10-phenylanthracen-9-yl)triphenylene
CID 58323119

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]ethyl]sulfanium?
The IUPAC name of dimethyl-[2-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]ethyl]sulfanium (CID 144945899) is dimethyl-[2-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]ethyl]sulfanium.
What is the SMILES notation for dimethyl-[2-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]ethyl]sulfanium?
The canonical SMILES for dimethyl-[2-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]ethyl]sulfanium is C[S+](C)CCc1c2ccccc2cc2c1ccc1c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cccc12.
What is the InChIKey of dimethyl-[2-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]ethyl]sulfanium?
The InChIKey is HOQKBOZBYKNFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33S/c1-43(2)26-25-34-30-16-7-6-15-29(30)27-40-31-21-12-22-35(32(31)23-24-33(34)40)42-38-19-10-8-17-36(38)41(28-13-4-3-5-14-28)37-18-9-11-20-39(37)42/h3-24,27H,25-26H2,1-2H3/q+1.
What are the key properties of dimethyl-[2-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]ethyl]sulfanium?
dimethyl-[2-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]ethyl]sulfanium has a molecular weight of 569.79 g/mol, XLogP of 11.21, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]ethyl]sulfanium is sourced from PubChem (CID 144945899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).