7-(9,9-dibutylfluoren-2-yl)-10-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde

C56H45N3O3S2 — CID 134814096

IUPAC7-(9,9-dibutylfluoren-2-yl)-10-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
SMILESCCCCC1(CCCC)c2ccccc2-c2ccc(-n3c4cc(C=O)sc4c4sc(-c5ccc6c7c(cccc57)C(=O)N(c5ccc7c(c5)c5ccccc5n7CC)C6=O)cc43)cc21
InChIInChI=1S/C56H45N3O3S2/c1-4-7-26-56(27-8-5-2)44-18-11-9-14-36(44)37-22-20-34(29-45(37)56)58-48-30-35(32-60)63-52(48)53-49(58)31-50(64-53)39-23-24-42-51-40(39)16-13-17-41(51)54(61)59(55(42)62)33-21-25-47-43(28-33)38-15-10-12-19-46(38)57(47)6-3/h9-25,28-32H,4-8,26-27H2,1-3H3
InChIKeyMHNXTWOQBZJXQL-UHFFFAOYSA-N
MW872.13 g/mol
LogP15.11
Rot. Bonds11

About 7-(9,9-dibutylfluoren-2-yl)-10-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde

7-(9,9-dibutylfluoren-2-yl)-10-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde (PubChem CID 134814096) has the molecular formula C56H45N3O3S2 and a molecular weight of 872.13 g/mol. Its IUPAC name is 7-(9,9-dibutylfluoren-2-yl)-10-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde.

Molecular Properties

Compound Name7-(9,9-dibutylfluoren-2-yl)-10-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
PubChem CID134814096
Molecular FormulaC56H45N3O3S2
Molecular Weight872.13 g/mol
Exact Mass871.29
IUPAC Name7-(9,9-dibutylfluoren-2-yl)-10-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
SMILESCCCCC1(CCCC)c2ccccc2-c2ccc(-n3c4cc(C=O)sc4c4sc(-c5ccc6c7c(cccc57)C(=O)N(c5ccc7c(c5)c5ccccc5n7CC)C6=O)cc43)cc21
InChIInChI=1S/C56H45N3O3S2/c1-4-7-26-56(27-8-5-2)44-18-11-9-14-36(44)37-22-20-34(29-45(37)56)58-48-30-35(32-60)63-52(48)53-49(58)31-50(64-53)39-23-24-42-51-40(39)16-13-17-41(51)54(61)59(55(42)62)33-21-25-47-43(28-33)38-15-10-12-19-46(38)57(47)6-3/h9-25,28-32H,4-8,26-27H2,1-3H3
InChIKeyMHNXTWOQBZJXQL-UHFFFAOYSA-N
XLogP15.11
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.13
LogP ≤ 515.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(9,9-dibutylfluoren-2-yl)-10-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
The IUPAC name of 7-(9,9-dibutylfluoren-2-yl)-10-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde (CID 134814096) is 7-(9,9-dibutylfluoren-2-yl)-10-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde.
What is the SMILES notation for 7-(9,9-dibutylfluoren-2-yl)-10-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
The canonical SMILES for 7-(9,9-dibutylfluoren-2-yl)-10-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde is CCCCC1(CCCC)c2ccccc2-c2ccc(-n3c4cc(C=O)sc4c4sc(-c5ccc6c7c(cccc57)C(=O)N(c5ccc7c(c5)c5ccccc5n7CC)C6=O)cc43)cc21.
What is the InChIKey of 7-(9,9-dibutylfluoren-2-yl)-10-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
The InChIKey is MHNXTWOQBZJXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H45N3O3S2/c1-4-7-26-56(27-8-5-2)44-18-11-9-14-36(44)37-22-20-34(29-45(37)56)58-48-30-35(32-60)63-52(48)53-49(58)31-50(64-53)39-23-24-42-51-40(39)16-13-17-41(51)54(61)59(55(42)62)33-21-25-47-43(28-33)38-15-10-12-19-46(38)57(47)6-3/h9-25,28-32H,4-8,26-27H2,1-3H3.
What are the key properties of 7-(9,9-dibutylfluoren-2-yl)-10-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
7-(9,9-dibutylfluoren-2-yl)-10-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde has a molecular weight of 872.13 g/mol, XLogP of 15.11, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(9,9-dibutylfluoren-2-yl)-10-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde is sourced from PubChem (CID 134814096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).