1-[8-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)fluoren-2-yl]ethenyl]dibenzothiophen-2-yl]-3,4-dihydro-2H-quinoline

C47H42N2S — CID 89070878

About 1-[8-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)fluoren-2-yl]ethenyl]dibenzothiophen-2-yl]-3,4-dihydro-2H-quinoline

1-[8-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)fluoren-2-yl]ethenyl]dibenzothiophen-2-yl]-3,4-dihydro-2H-quinoline (PubChem CID 89070878) has the molecular formula C47H42N2S and a molecular weight of 666.93 g/mol. Its IUPAC name is 1-[8-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)fluoren-2-yl]ethenyl]dibenzothiophen-2-yl]-3,4-dihydro-2H-quinoline.

Molecular Properties

• Compound Name: 1-[8-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)fluoren-2-yl]ethenyl]dibenzothiophen-2-yl]-3,4-dihydro-2H-quinoline
• PubChem CID: 89070878
• Molecular Formula: C47H42N2S
• Molecular Weight: 666.93 g/mol
• Exact Mass: 666.31
• IUPAC Name: 1-[8-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)fluoren-2-yl]ethenyl]dibenzothiophen-2-yl]-3,4-dihydro-2H-quinoline
• SMILES: CC1(C)c2cc(/C=C/c3ccc4sc5ccc(N6CCCc7ccccc76)cc5c4c3)ccc2-c2ccc(N3CCCC4=C3C=CCC4)cc21
• InChI: InChI=1S/C47H42N2S/c1-47(2)41-28-32(17-21-37(41)38-22-19-36(30-42(38)47)49-26-8-12-34-10-4-6-14-44(34)49)16-15-31-18-23-45-39(27-31)40-29-35(20-24-46(40)50-45)48-25-7-11-33-9-3-5-13-43(33)48/h3,5-6,9,13-24,27-30H,4,7-8,10-12,25-26H2,1-2H3/b16-15+
• InChIKey: SOJVRONDEIXWMI-FOCLMDBBSA-N
• XLogP: 12.82
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.93
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[8-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)fluoren-2-yl]ethenyl]dibenzothiophen-2-yl]-3,4-dihydro-2H-quinoline?

The IUPAC name of 1-[8-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)fluoren-2-yl]ethenyl]dibenzothiophen-2-yl]-3,4-dihydro-2H-quinoline (CID 89070878) is 1-[8-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)fluoren-2-yl]ethenyl]dibenzothiophen-2-yl]-3,4-dihydro-2H-quinoline.

What is the SMILES notation for 1-[8-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)fluoren-2-yl]ethenyl]dibenzothiophen-2-yl]-3,4-dihydro-2H-quinoline?

The canonical SMILES for 1-[8-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)fluoren-2-yl]ethenyl]dibenzothiophen-2-yl]-3,4-dihydro-2H-quinoline is CC1(C)c2cc(/C=C/c3ccc4sc5ccc(N6CCCc7ccccc76)cc5c4c3)ccc2-c2ccc(N3CCCC4=C3C=CCC4)cc21.

What is the InChIKey of 1-[8-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)fluoren-2-yl]ethenyl]dibenzothiophen-2-yl]-3,4-dihydro-2H-quinoline?

The InChIKey is SOJVRONDEIXWMI-FOCLMDBBSA-N. The full InChI is InChI=1S/C47H42N2S/c1-47(2)41-28-32(17-21-37(41)38-22-19-36(30-42(38)47)49-26-8-12-34-10-4-6-14-44(34)49)16-15-31-18-23-45-39(27-31)40-29-35(20-24-46(40)50-45)48-25-7-11-33-9-3-5-13-43(33)48/h3,5-6,9,13-24,27-30H,4,7-8,10-12,25-26H2,1-2H3/b16-15+.

What are the key properties of 1-[8-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)fluoren-2-yl]ethenyl]dibenzothiophen-2-yl]-3,4-dihydro-2H-quinoline?

1-[8-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)fluoren-2-yl]ethenyl]dibenzothiophen-2-yl]-3,4-dihydro-2H-quinoline has a molecular weight of 666.93 g/mol, XLogP of 12.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)fluoren-2-yl]ethenyl]dibenzothiophen-2-yl]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 89070878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).