8-methyl-14-phenyl-3-phenylsulfanyl-14-thioniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),10,12-heptaene chloride

C28H21ClS2 — CID 5458338

IUPAC8-methyl-14-phenyl-3-phenylsulfanyl-14-thioniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),10,12-heptaene chloride
SMILESCc1c2cccc(Sc3ccccc3)c2c2c3c(cccc13)[S+](c1ccccc1)C2.[Cl-]
InChIInChI=1S/C28H21S2.ClH/c1-19-22-14-8-16-25(29-20-10-4-2-5-11-20)27(22)24-18-30(21-12-6-3-7-13-21)26-17-9-15-23(19)28(24)26;/h2-17H,18H2,1H3;1H/q+1;/p-1
InChIKeyKLQVNXJBZZWIIV-UHFFFAOYSA-M
MW457.06 g/mol
LogP5.01
Rot. Bonds3

About 8-methyl-14-phenyl-3-phenylsulfanyl-14-thioniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),10,12-heptaene chloride

8-methyl-14-phenyl-3-phenylsulfanyl-14-thioniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),10,12-heptaene chloride (PubChem CID 5458338) has the molecular formula C28H21ClS2 and a molecular weight of 457.06 g/mol. Its IUPAC name is 8-methyl-14-phenyl-3-phenylsulfanyl-14-thioniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),10,12-heptaene chloride.

Molecular Properties

Compound Name8-methyl-14-phenyl-3-phenylsulfanyl-14-thioniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),10,12-heptaene chloride
PubChem CID5458338
Molecular FormulaC28H21ClS2
Molecular Weight457.06 g/mol
Exact Mass456.08
IUPAC Name8-methyl-14-phenyl-3-phenylsulfanyl-14-thioniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),10,12-heptaene chloride
SMILESCc1c2cccc(Sc3ccccc3)c2c2c3c(cccc13)[S+](c1ccccc1)C2.[Cl-]
InChIInChI=1S/C28H21S2.ClH/c1-19-22-14-8-16-25(29-20-10-4-2-5-11-20)27(22)24-18-30(21-12-6-3-7-13-21)26-17-9-15-23(19)28(24)26;/h2-17H,18H2,1H3;1H/q+1;/p-1
InChIKeyKLQVNXJBZZWIIV-UHFFFAOYSA-M
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.06
LogP ≤ 55.01
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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Frequently Asked Questions

What is the IUPAC name of 8-methyl-14-phenyl-3-phenylsulfanyl-14-thioniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),10,12-heptaene chloride?
The IUPAC name of 8-methyl-14-phenyl-3-phenylsulfanyl-14-thioniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),10,12-heptaene chloride (CID 5458338) is 8-methyl-14-phenyl-3-phenylsulfanyl-14-thioniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),10,12-heptaene chloride.
What is the SMILES notation for 8-methyl-14-phenyl-3-phenylsulfanyl-14-thioniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),10,12-heptaene chloride?
The canonical SMILES for 8-methyl-14-phenyl-3-phenylsulfanyl-14-thioniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),10,12-heptaene chloride is Cc1c2cccc(Sc3ccccc3)c2c2c3c(cccc13)[S+](c1ccccc1)C2.[Cl-].
What is the InChIKey of 8-methyl-14-phenyl-3-phenylsulfanyl-14-thioniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),10,12-heptaene chloride?
The InChIKey is KLQVNXJBZZWIIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H21S2.ClH/c1-19-22-14-8-16-25(29-20-10-4-2-5-11-20)27(22)24-18-30(21-12-6-3-7-13-21)26-17-9-15-23(19)28(24)26;/h2-17H,18H2,1H3;1H/q+1;/p-1.
What are the key properties of 8-methyl-14-phenyl-3-phenylsulfanyl-14-thioniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),10,12-heptaene chloride?
8-methyl-14-phenyl-3-phenylsulfanyl-14-thioniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),10,12-heptaene chloride has a molecular weight of 457.06 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-14-phenyl-3-phenylsulfanyl-14-thioniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),10,12-heptaene chloride is sourced from PubChem (CID 5458338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).