6-[7-(9,9-dibutylfluoren-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-(9-ethylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione

C55H45N3O2S2 — CID 134814095

IUPAC6-[7-(9,9-dibutylfluoren-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-(9-ethylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione
SMILESCCCCC1(CCCC)c2ccccc2-c2ccc(-n3c4ccsc4c4sc(-c5ccc6c7c(cccc57)C(=O)N(c5ccc7c(c5)c5ccccc5n7CC)C6=O)cc43)cc21
InChIInChI=1S/C55H45N3O2S2/c1-4-7-27-55(28-8-5-2)43-18-11-9-14-35(43)36-22-20-34(31-44(36)55)57-47-26-29-61-51(47)52-48(57)32-49(62-52)38-23-24-41-50-39(38)16-13-17-40(50)53(59)58(54(41)60)33-21-25-46-42(30-33)37-15-10-12-19-45(37)56(46)6-3/h9-26,29-32H,4-8,27-28H2,1-3H3
InChIKeyNUVABZBPMARQCK-UHFFFAOYSA-N
MW844.12 g/mol
LogP15.30
Rot. Bonds10

About 6-[7-(9,9-dibutylfluoren-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-(9-ethylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione

6-[7-(9,9-dibutylfluoren-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-(9-ethylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 134814095) has the molecular formula C55H45N3O2S2 and a molecular weight of 844.12 g/mol. Its IUPAC name is 6-[7-(9,9-dibutylfluoren-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-(9-ethylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-[7-(9,9-dibutylfluoren-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-(9-ethylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID134814095
Molecular FormulaC55H45N3O2S2
Molecular Weight844.12 g/mol
Exact Mass843.30
IUPAC Name6-[7-(9,9-dibutylfluoren-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-(9-ethylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione
SMILESCCCCC1(CCCC)c2ccccc2-c2ccc(-n3c4ccsc4c4sc(-c5ccc6c7c(cccc57)C(=O)N(c5ccc7c(c5)c5ccccc5n7CC)C6=O)cc43)cc21
InChIInChI=1S/C55H45N3O2S2/c1-4-7-27-55(28-8-5-2)43-18-11-9-14-35(43)36-22-20-34(31-44(36)55)57-47-26-29-61-51(47)52-48(57)32-49(62-52)38-23-24-41-50-39(38)16-13-17-40(50)53(59)58(54(41)60)33-21-25-46-42(30-33)37-15-10-12-19-45(37)56(46)6-3/h9-26,29-32H,4-8,27-28H2,1-3H3
InChIKeyNUVABZBPMARQCK-UHFFFAOYSA-N
XLogP15.30
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.12
LogP ≤ 515.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[7-(9,9-dibutylfluoren-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-(9-ethylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[7-(9,9-dibutylfluoren-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-(9-ethylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-[7-(9,9-dibutylfluoren-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-(9-ethylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione (CID 134814095) is 6-[7-(9,9-dibutylfluoren-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-(9-ethylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-[7-(9,9-dibutylfluoren-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-(9-ethylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-[7-(9,9-dibutylfluoren-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-(9-ethylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione is CCCCC1(CCCC)c2ccccc2-c2ccc(-n3c4ccsc4c4sc(-c5ccc6c7c(cccc57)C(=O)N(c5ccc7c(c5)c5ccccc5n7CC)C6=O)cc43)cc21.
What is the InChIKey of 6-[7-(9,9-dibutylfluoren-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-(9-ethylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is NUVABZBPMARQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H45N3O2S2/c1-4-7-27-55(28-8-5-2)43-18-11-9-14-35(43)36-22-20-34(31-44(36)55)57-47-26-29-61-51(47)52-48(57)32-49(62-52)38-23-24-41-50-39(38)16-13-17-40(50)53(59)58(54(41)60)33-21-25-46-42(30-33)37-15-10-12-19-45(37)56(46)6-3/h9-26,29-32H,4-8,27-28H2,1-3H3.
What are the key properties of 6-[7-(9,9-dibutylfluoren-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-(9-ethylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione?
6-[7-(9,9-dibutylfluoren-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-(9-ethylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 844.12 g/mol, XLogP of 15.30, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(9,9-dibutylfluoren-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-(9-ethylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 134814095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).