4-(1-benzothiophen-3-yl)-2-methylidene-21-thiahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(23),3(8),4,6,9(24),10,12,14(22),15,17,19-undecaene

C32H18S2 — CID 118603678

IUPAC4-(1-benzothiophen-3-yl)-2-methylidene-21-thiahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(23),3(8),4,6,9(24),10,12,14(22),15,17,19-undecaene
SMILESC=c1c2cc3sc4ccccc4c3c3cccc(c4cccc(-c5csc6ccccc56)c14)c23
InChIInChI=1S/C32H18S2/c1-18-25-16-29-32(23-9-3-5-15-28(23)34-29)24-13-7-11-21(31(24)25)20-10-6-12-22(30(18)20)26-17-33-27-14-4-2-8-19(26)27/h2-17H,1H2
InChIKeyDFVJVSVCVGORLH-UHFFFAOYSA-N
MW466.63 g/mol
LogP9.52
Rot. Bonds1

About 4-(1-benzothiophen-3-yl)-2-methylidene-21-thiahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(23),3(8),4,6,9(24),10,12,14(22),15,17,19-undecaene

4-(1-benzothiophen-3-yl)-2-methylidene-21-thiahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(23),3(8),4,6,9(24),10,12,14(22),15,17,19-undecaene (PubChem CID 118603678) has the molecular formula C32H18S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-yl)-2-methylidene-21-thiahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(23),3(8),4,6,9(24),10,12,14(22),15,17,19-undecaene.

Molecular Properties

Compound Name4-(1-benzothiophen-3-yl)-2-methylidene-21-thiahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(23),3(8),4,6,9(24),10,12,14(22),15,17,19-undecaene
PubChem CID118603678
Molecular FormulaC32H18S2
Molecular Weight466.63 g/mol
Exact Mass466.08
IUPAC Name4-(1-benzothiophen-3-yl)-2-methylidene-21-thiahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(23),3(8),4,6,9(24),10,12,14(22),15,17,19-undecaene
SMILESC=c1c2cc3sc4ccccc4c3c3cccc(c4cccc(-c5csc6ccccc56)c14)c23
InChIInChI=1S/C32H18S2/c1-18-25-16-29-32(23-9-3-5-15-28(23)34-29)24-13-7-11-21(31(24)25)20-10-6-12-22(30(18)20)26-17-33-27-14-4-2-8-19(26)27/h2-17H,1H2
InChIKeyDFVJVSVCVGORLH-UHFFFAOYSA-N
XLogP9.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(1-benzothiophen-3-yl)-2-methylidene-21-thiahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(23),3(8),4,6,9(24),10,12,14(22),15,17,19-undecaene with MolForge

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Related Compounds

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CID 166134859
5-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
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CID 164804096

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-yl)-2-methylidene-21-thiahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(23),3(8),4,6,9(24),10,12,14(22),15,17,19-undecaene?
The IUPAC name of 4-(1-benzothiophen-3-yl)-2-methylidene-21-thiahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(23),3(8),4,6,9(24),10,12,14(22),15,17,19-undecaene (CID 118603678) is 4-(1-benzothiophen-3-yl)-2-methylidene-21-thiahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(23),3(8),4,6,9(24),10,12,14(22),15,17,19-undecaene.
What is the SMILES notation for 4-(1-benzothiophen-3-yl)-2-methylidene-21-thiahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(23),3(8),4,6,9(24),10,12,14(22),15,17,19-undecaene?
The canonical SMILES for 4-(1-benzothiophen-3-yl)-2-methylidene-21-thiahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(23),3(8),4,6,9(24),10,12,14(22),15,17,19-undecaene is C=c1c2cc3sc4ccccc4c3c3cccc(c4cccc(-c5csc6ccccc56)c14)c23.
What is the InChIKey of 4-(1-benzothiophen-3-yl)-2-methylidene-21-thiahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(23),3(8),4,6,9(24),10,12,14(22),15,17,19-undecaene?
The InChIKey is DFVJVSVCVGORLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18S2/c1-18-25-16-29-32(23-9-3-5-15-28(23)34-29)24-13-7-11-21(31(24)25)20-10-6-12-22(30(18)20)26-17-33-27-14-4-2-8-19(26)27/h2-17H,1H2.
What are the key properties of 4-(1-benzothiophen-3-yl)-2-methylidene-21-thiahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(23),3(8),4,6,9(24),10,12,14(22),15,17,19-undecaene?
4-(1-benzothiophen-3-yl)-2-methylidene-21-thiahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(23),3(8),4,6,9(24),10,12,14(22),15,17,19-undecaene has a molecular weight of 466.63 g/mol, XLogP of 9.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-3-yl)-2-methylidene-21-thiahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(23),3(8),4,6,9(24),10,12,14(22),15,17,19-undecaene is sourced from PubChem (CID 118603678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).