4-(4-methoxyphenyl)-2-phenyl-5,6-dihydrobenzo[h]thiochromen-1-ium

C26H21OS+ — CID 24840522

IUPAC4-(4-methoxyphenyl)-2-phenyl-5,6-dihydrobenzo[h]thiochromen-1-ium
SMILESCOc1ccc(-c2cc(-c3ccccc3)[s+]c3c2CCc2ccccc2-3)cc1
InChIInChI=1S/C26H21OS/c1-27-21-14-11-19(12-15-21)24-17-25(20-8-3-2-4-9-20)28-26-22-10-6-5-7-18(22)13-16-23(24)26/h2-12,14-15,17H,13,16H2,1H3/q+1
InChIKeySSLZDLDENUSQSG-UHFFFAOYSA-N
MW381.52 g/mol
LogP7.14
Rot. Bonds3

About 4-(4-methoxyphenyl)-2-phenyl-5,6-dihydrobenzo[h]thiochromen-1-ium

4-(4-methoxyphenyl)-2-phenyl-5,6-dihydrobenzo[h]thiochromen-1-ium (PubChem CID 24840522) has the molecular formula C26H21OS+ and a molecular weight of 381.52 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-phenyl-5,6-dihydrobenzo[h]thiochromen-1-ium.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-phenyl-5,6-dihydrobenzo[h]thiochromen-1-ium
PubChem CID24840522
Molecular FormulaC26H21OS+
Molecular Weight381.52 g/mol
Exact Mass381.13
IUPAC Name4-(4-methoxyphenyl)-2-phenyl-5,6-dihydrobenzo[h]thiochromen-1-ium
SMILESCOc1ccc(-c2cc(-c3ccccc3)[s+]c3c2CCc2ccccc2-3)cc1
InChIInChI=1S/C26H21OS/c1-27-21-14-11-19(12-15-21)24-17-25(20-8-3-2-4-9-20)28-26-22-10-6-5-7-18(22)13-16-23(24)26/h2-12,14-15,17H,13,16H2,1H3/q+1
InChIKeySSLZDLDENUSQSG-UHFFFAOYSA-N
XLogP7.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium perchlorate
CID 3049739
4-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-diphenylthiopyrylium
CID 136884128
5-(4-methoxyphenyl)-4,7-diphenyl-2,3-dihydro-1H-indene
CID 53473730
4-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydroquinoline
CID 13010672
4-[(4-methoxyphenyl)methyl]-2-phenyl-5,6-dihydrobenzo[h]chromen-1-ium
CID 134911427
4-(4-methoxyphenyl)-2,3-dihydro-1H-indene
CID 147099645
bis(2,6-bis(4-methoxyphenyl)-4-phenylthiopyrylium);fluoro(dioxido)borane
CID 88603937
1-[4-(4-methoxyphenyl)phenyl]-3,5-diphenylbenzene
CID 176774050
2-(4-methoxyphenyl)-1,4-diphenylbenzene
CID 132547745
2-methoxy-7-(2-phenylphenyl)naphthalene
CID 141340555
11-(4-methoxyphenyl)-14-phenyl-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaen-13-one
CID 132545093
1-[8-(4-methoxyphenyl)-7-phenyl-5,6-dihydronaphthalen-2-yl]ethanone
CID 134851549

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-phenyl-5,6-dihydrobenzo[h]thiochromen-1-ium?
The IUPAC name of 4-(4-methoxyphenyl)-2-phenyl-5,6-dihydrobenzo[h]thiochromen-1-ium (CID 24840522) is 4-(4-methoxyphenyl)-2-phenyl-5,6-dihydrobenzo[h]thiochromen-1-ium.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-phenyl-5,6-dihydrobenzo[h]thiochromen-1-ium?
The canonical SMILES for 4-(4-methoxyphenyl)-2-phenyl-5,6-dihydrobenzo[h]thiochromen-1-ium is COc1ccc(-c2cc(-c3ccccc3)[s+]c3c2CCc2ccccc2-3)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-phenyl-5,6-dihydrobenzo[h]thiochromen-1-ium?
The InChIKey is SSLZDLDENUSQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21OS/c1-27-21-14-11-19(12-15-21)24-17-25(20-8-3-2-4-9-20)28-26-22-10-6-5-7-18(22)13-16-23(24)26/h2-12,14-15,17H,13,16H2,1H3/q+1.
What are the key properties of 4-(4-methoxyphenyl)-2-phenyl-5,6-dihydrobenzo[h]thiochromen-1-ium?
4-(4-methoxyphenyl)-2-phenyl-5,6-dihydrobenzo[h]thiochromen-1-ium has a molecular weight of 381.52 g/mol, XLogP of 7.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-phenyl-5,6-dihydrobenzo[h]thiochromen-1-ium is sourced from PubChem (CID 24840522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).