ethane;2-(9-ethyl-10-methylanthracen-2-yl)-5-[5-(5-methylidenecyclohex-3-en-1-yl)thiophen-2-yl]thiophene;prop-1-ene

C43H58S2 — CID 142828457

About ethane;2-(9-ethyl-10-methylanthracen-2-yl)-5-[5-(5-methylidenecyclohex-3-en-1-yl)thiophen-2-yl]thiophene;prop-1-ene

ethane;2-(9-ethyl-10-methylanthracen-2-yl)-5-[5-(5-methylidenecyclohex-3-en-1-yl)thiophen-2-yl]thiophene;prop-1-ene (PubChem CID 142828457) has the molecular formula C43H58S2 and a molecular weight of 639.07 g/mol. Its IUPAC name is ethane;2-(9-ethyl-10-methylanthracen-2-yl)-5-[5-(5-methylidenecyclohex-3-en-1-yl)thiophen-2-yl]thiophene;prop-1-ene.

Molecular Properties

• Compound Name: ethane;2-(9-ethyl-10-methylanthracen-2-yl)-5-[5-(5-methylidenecyclohex-3-en-1-yl)thiophen-2-yl]thiophene;prop-1-ene
• PubChem CID: 142828457
• Molecular Formula: C43H58S2
• Molecular Weight: 639.07 g/mol
• Exact Mass: 638.40
• IUPAC Name: ethane;2-(9-ethyl-10-methylanthracen-2-yl)-5-[5-(5-methylidenecyclohex-3-en-1-yl)thiophen-2-yl]thiophene;prop-1-ene
• SMILES: C=C1C=CCC(c2ccc(-c3ccc(-c4ccc5c(C)c6ccccc6c(CC)c5c4)s3)s2)C1.C=CC.CC.CC.CC.CC
• InChI: InChI=1S/C32H28S2.C3H6.4C2H6/c1-4-24-27-11-6-5-10-25(27)21(3)26-13-12-23(19-28(24)26)30-15-17-32(34-30)31-16-14-29(33-31)22-9-7-8-20(2)18-22;1-3-2;4*1-2/h5-8,10-17,19,22H,2,4,9,18H2,1,3H3;3H,1H2,2H3;4*1-2H3
• InChIKey: SNDFPIXWGLQURT-UHFFFAOYSA-N
• XLogP: 15.61
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.07
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2-(9-ethyl-10-methylanthracen-2-yl)-5-[5-(5-methylidenecyclohex-3-en-1-yl)thiophen-2-yl]thiophene;prop-1-ene?

The IUPAC name of ethane;2-(9-ethyl-10-methylanthracen-2-yl)-5-[5-(5-methylidenecyclohex-3-en-1-yl)thiophen-2-yl]thiophene;prop-1-ene (CID 142828457) is ethane;2-(9-ethyl-10-methylanthracen-2-yl)-5-[5-(5-methylidenecyclohex-3-en-1-yl)thiophen-2-yl]thiophene;prop-1-ene.

What is the SMILES notation for ethane;2-(9-ethyl-10-methylanthracen-2-yl)-5-[5-(5-methylidenecyclohex-3-en-1-yl)thiophen-2-yl]thiophene;prop-1-ene?

The canonical SMILES for ethane;2-(9-ethyl-10-methylanthracen-2-yl)-5-[5-(5-methylidenecyclohex-3-en-1-yl)thiophen-2-yl]thiophene;prop-1-ene is C=C1C=CCC(c2ccc(-c3ccc(-c4ccc5c(C)c6ccccc6c(CC)c5c4)s3)s2)C1.C=CC.CC.CC.CC.CC.

What is the InChIKey of ethane;2-(9-ethyl-10-methylanthracen-2-yl)-5-[5-(5-methylidenecyclohex-3-en-1-yl)thiophen-2-yl]thiophene;prop-1-ene?

The InChIKey is SNDFPIXWGLQURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28S2.C3H6.4C2H6/c1-4-24-27-11-6-5-10-25(27)21(3)26-13-12-23(19-28(24)26)30-15-17-32(34-30)31-16-14-29(33-31)22-9-7-8-20(2)18-22;1-3-2;4*1-2/h5-8,10-17,19,22H,2,4,9,18H2,1,3H3;3H,1H2,2H3;4*1-2H3.

What are the key properties of ethane;2-(9-ethyl-10-methylanthracen-2-yl)-5-[5-(5-methylidenecyclohex-3-en-1-yl)thiophen-2-yl]thiophene;prop-1-ene?

ethane;2-(9-ethyl-10-methylanthracen-2-yl)-5-[5-(5-methylidenecyclohex-3-en-1-yl)thiophen-2-yl]thiophene;prop-1-ene has a molecular weight of 639.07 g/mol, XLogP of 15.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-(9-ethyl-10-methylanthracen-2-yl)-5-[5-(5-methylidenecyclohex-3-en-1-yl)thiophen-2-yl]thiophene;prop-1-ene is sourced from PubChem (CID 142828457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).