ethane;bis(prop-1-ene);6-[6-(3-quinolin-6-ylphenyl)pyren-1-yl]quinoline;3-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]quinoline

C88H66N4 — CID 144604853

About ethane;bis(prop-1-ene);6-[6-(3-quinolin-6-ylphenyl)pyren-1-yl]quinoline;3-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]quinoline

ethane;bis(prop-1-ene);6-[6-(3-quinolin-6-ylphenyl)pyren-1-yl]quinoline;3-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]quinoline (PubChem CID 144604853) has the molecular formula C88H66N4 and a molecular weight of 1179.52 g/mol. Its IUPAC name is ethane;bis(prop-1-ene);6-[6-(3-quinolin-6-ylphenyl)pyren-1-yl]quinoline;3-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]quinoline.

Molecular Properties

• Compound Name: ethane;bis(prop-1-ene);6-[6-(3-quinolin-6-ylphenyl)pyren-1-yl]quinoline;3-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]quinoline
• PubChem CID: 144604853
• Molecular Formula: C88H66N4
• Molecular Weight: 1179.52 g/mol
• Exact Mass: 1178.53
• IUPAC Name: ethane;bis(prop-1-ene);6-[6-(3-quinolin-6-ylphenyl)pyren-1-yl]quinoline;3-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]quinoline
• SMILES: C=CC.C=CC.CC.c1cc(-c2ccc3ncccc3c2)cc(-c2ccc3ccc4c(-c5ccc6ncccc6c5)ccc5ccc2c3c54)c1.c1cc(-c2cnc3ccccc3c2)cc(-c2ccc3ccc4c(-c5ccc6ncccc6c5)ccc5ccc2c3c54)c1
• InChI: InChI=1S/2C40H24N2.2C3H6.C2H6/c1-4-27(28-12-18-37-31(23-28)6-2-20-41-37)22-29(5-1)33-14-8-25-11-17-36-34(15-9-26-10-16-35(33)39(25)40(26)36)30-13-19-38-32(24-30)7-3-21-42-38;1-2-9-37-30(5-1)23-32(24-42-37)27-6-3-7-28(21-27)33-15-10-25-13-18-36-34(16-11-26-12-17-35(33)39(25)40(26)36)29-14-19-38-31(22-29)8-4-20-41-38;2*1-3-2;1-2/h2*1-24H;2*3H,1H2,2H3;1-2H3
• InChIKey: JXEHJVIBNFGMED-UHFFFAOYSA-N
• XLogP: 24.77
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1179.52
LogP ≤ 5	24.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;bis(prop-1-ene);6-[6-(3-quinolin-6-ylphenyl)pyren-1-yl]quinoline;3-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]quinoline?

The IUPAC name of ethane;bis(prop-1-ene);6-[6-(3-quinolin-6-ylphenyl)pyren-1-yl]quinoline;3-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]quinoline (CID 144604853) is ethane;bis(prop-1-ene);6-[6-(3-quinolin-6-ylphenyl)pyren-1-yl]quinoline;3-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]quinoline.

What is the SMILES notation for ethane;bis(prop-1-ene);6-[6-(3-quinolin-6-ylphenyl)pyren-1-yl]quinoline;3-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]quinoline?

The canonical SMILES for ethane;bis(prop-1-ene);6-[6-(3-quinolin-6-ylphenyl)pyren-1-yl]quinoline;3-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]quinoline is C=CC.C=CC.CC.c1cc(-c2ccc3ncccc3c2)cc(-c2ccc3ccc4c(-c5ccc6ncccc6c5)ccc5ccc2c3c54)c1.c1cc(-c2cnc3ccccc3c2)cc(-c2ccc3ccc4c(-c5ccc6ncccc6c5)ccc5ccc2c3c54)c1.

What is the InChIKey of ethane;bis(prop-1-ene);6-[6-(3-quinolin-6-ylphenyl)pyren-1-yl]quinoline;3-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]quinoline?

The InChIKey is JXEHJVIBNFGMED-UHFFFAOYSA-N. The full InChI is InChI=1S/2C40H24N2.2C3H6.C2H6/c1-4-27(28-12-18-37-31(23-28)6-2-20-41-37)22-29(5-1)33-14-8-25-11-17-36-34(15-9-26-10-16-35(33)39(25)40(26)36)30-13-19-38-32(24-30)7-3-21-42-38;1-2-9-37-30(5-1)23-32(24-42-37)27-6-3-7-28(21-27)33-15-10-25-13-18-36-34(16-11-26-12-17-35(33)39(25)40(26)36)29-14-19-38-31(22-29)8-4-20-41-38;2*1-3-2;1-2/h2*1-24H;2*3H,1H2,2H3;1-2H3.

What are the key properties of ethane;bis(prop-1-ene);6-[6-(3-quinolin-6-ylphenyl)pyren-1-yl]quinoline;3-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]quinoline?

ethane;bis(prop-1-ene);6-[6-(3-quinolin-6-ylphenyl)pyren-1-yl]quinoline;3-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]quinoline has a molecular weight of 1179.52 g/mol, XLogP of 24.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;bis(prop-1-ene);6-[6-(3-quinolin-6-ylphenyl)pyren-1-yl]quinoline;3-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]quinoline is sourced from PubChem (CID 144604853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).