12-[(2E,4E)-5-([1]benzofuro[2,3-a]carbazol-12-yl)-6-[2-(2-carbazol-9-ylethyl)-4-fluorophenyl]-3-(2-carbazol-9-ylpropyl)-4-(4-fluorophenyl)hepta-2,4,6-trien-2-yl]-[1]benzofuro[2,3-a]carbazole

C84H58F2N4O2 — CID 147455017

IUPAC12-[(2E,4E)-5-([1]benzofuro[2,3-a]carbazol-12-yl)-6-[2-(2-carbazol-9-ylethyl)-4-fluorophenyl]-3-(2-carbazol-9-ylpropyl)-4-(4-fluorophenyl)hepta-2,4,6-trien-2-yl]-[1]benzofuro[2,3-a]carbazole
SMILESC=C(/C(=C(C(\CC(C)n1c2ccccc2c2ccccc21)=C(/C)n1c2ccccc2c2ccc3c4ccccc4oc3c21)/c1ccc(F)cc1)n1c2ccccc2c2ccc3c4ccccc4oc3c21)c1ccc(F)cc1CCn1c2ccccc2c2ccccc21
InChIInChI=1S/C84H58F2N4O2/c1-50(88-73-30-14-6-22-60(73)61-23-7-15-31-74(61)88)48-70(52(3)89-75-32-16-8-24-62(75)66-42-44-68-64-26-10-18-34-77(64)91-83(68)81(66)89)79(53-36-38-55(85)39-37-53)80(90-76-33-17-9-25-63(76)67-43-45-69-65-27-11-19-35-78(65)92-84(69)82(67)90)51(2)57-41-40-56(86)49-54(57)46-47-87-71-28-12-4-20-58(71)59-21-5-13-29-72(59)87/h4-45,49-50H,2,46-48H2,1,3H3/b70-52+,80-79+
InChIKeyDYUNASDBJSPZMK-VKCGBBIYSA-N
MW1193.41 g/mol
LogP23.10
Rot. Bonds12

About 12-[(2E,4E)-5-([1]benzofuro[2,3-a]carbazol-12-yl)-6-[2-(2-carbazol-9-ylethyl)-4-fluorophenyl]-3-(2-carbazol-9-ylpropyl)-4-(4-fluorophenyl)hepta-2,4,6-trien-2-yl]-[1]benzofuro[2,3-a]carbazole

12-[(2E,4E)-5-([1]benzofuro[2,3-a]carbazol-12-yl)-6-[2-(2-carbazol-9-ylethyl)-4-fluorophenyl]-3-(2-carbazol-9-ylpropyl)-4-(4-fluorophenyl)hepta-2,4,6-trien-2-yl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 147455017) has the molecular formula C84H58F2N4O2 and a molecular weight of 1193.41 g/mol. Its IUPAC name is 12-[(2E,4E)-5-([1]benzofuro[2,3-a]carbazol-12-yl)-6-[2-(2-carbazol-9-ylethyl)-4-fluorophenyl]-3-(2-carbazol-9-ylpropyl)-4-(4-fluorophenyl)hepta-2,4,6-trien-2-yl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-[(2E,4E)-5-([1]benzofuro[2,3-a]carbazol-12-yl)-6-[2-(2-carbazol-9-ylethyl)-4-fluorophenyl]-3-(2-carbazol-9-ylpropyl)-4-(4-fluorophenyl)hepta-2,4,6-trien-2-yl]-[1]benzofuro[2,3-a]carbazole
PubChem CID147455017
Molecular FormulaC84H58F2N4O2
Molecular Weight1193.41 g/mol
Exact Mass1192.45
IUPAC Name12-[(2E,4E)-5-([1]benzofuro[2,3-a]carbazol-12-yl)-6-[2-(2-carbazol-9-ylethyl)-4-fluorophenyl]-3-(2-carbazol-9-ylpropyl)-4-(4-fluorophenyl)hepta-2,4,6-trien-2-yl]-[1]benzofuro[2,3-a]carbazole
SMILESC=C(/C(=C(C(\CC(C)n1c2ccccc2c2ccccc21)=C(/C)n1c2ccccc2c2ccc3c4ccccc4oc3c21)/c1ccc(F)cc1)n1c2ccccc2c2ccc3c4ccccc4oc3c21)c1ccc(F)cc1CCn1c2ccccc2c2ccccc21
InChIInChI=1S/C84H58F2N4O2/c1-50(88-73-30-14-6-22-60(73)61-23-7-15-31-74(61)88)48-70(52(3)89-75-32-16-8-24-62(75)66-42-44-68-64-26-10-18-34-77(64)91-83(68)81(66)89)79(53-36-38-55(85)39-37-53)80(90-76-33-17-9-25-63(76)67-43-45-69-65-27-11-19-35-78(65)92-84(69)82(67)90)51(2)57-41-40-56(86)49-54(57)46-47-87-71-28-12-4-20-58(71)59-21-5-13-29-72(59)87/h4-45,49-50H,2,46-48H2,1,3H3/b70-52+,80-79+
InChIKeyDYUNASDBJSPZMK-VKCGBBIYSA-N
XLogP23.10
TPSA46.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001193.41
LogP ≤ 523.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12-[(2E,4E)-5-([1]benzofuro[2,3-a]carbazol-12-yl)-6-[2-(2-carbazol-9-ylethyl)-4-fluorophenyl]-3-(2-carbazol-9-ylpropyl)-4-(4-fluorophenyl)hepta-2,4,6-trien-2-yl]-[1]benzofuro[2,3-a]carbazole with MolForge

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CID 90321257

Frequently Asked Questions

What is the IUPAC name of 12-[(2E,4E)-5-([1]benzofuro[2,3-a]carbazol-12-yl)-6-[2-(2-carbazol-9-ylethyl)-4-fluorophenyl]-3-(2-carbazol-9-ylpropyl)-4-(4-fluorophenyl)hepta-2,4,6-trien-2-yl]-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-[(2E,4E)-5-([1]benzofuro[2,3-a]carbazol-12-yl)-6-[2-(2-carbazol-9-ylethyl)-4-fluorophenyl]-3-(2-carbazol-9-ylpropyl)-4-(4-fluorophenyl)hepta-2,4,6-trien-2-yl]-[1]benzofuro[2,3-a]carbazole (CID 147455017) is 12-[(2E,4E)-5-([1]benzofuro[2,3-a]carbazol-12-yl)-6-[2-(2-carbazol-9-ylethyl)-4-fluorophenyl]-3-(2-carbazol-9-ylpropyl)-4-(4-fluorophenyl)hepta-2,4,6-trien-2-yl]-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-[(2E,4E)-5-([1]benzofuro[2,3-a]carbazol-12-yl)-6-[2-(2-carbazol-9-ylethyl)-4-fluorophenyl]-3-(2-carbazol-9-ylpropyl)-4-(4-fluorophenyl)hepta-2,4,6-trien-2-yl]-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-[(2E,4E)-5-([1]benzofuro[2,3-a]carbazol-12-yl)-6-[2-(2-carbazol-9-ylethyl)-4-fluorophenyl]-3-(2-carbazol-9-ylpropyl)-4-(4-fluorophenyl)hepta-2,4,6-trien-2-yl]-[1]benzofuro[2,3-a]carbazole is C=C(/C(=C(C(\CC(C)n1c2ccccc2c2ccccc21)=C(/C)n1c2ccccc2c2ccc3c4ccccc4oc3c21)/c1ccc(F)cc1)n1c2ccccc2c2ccc3c4ccccc4oc3c21)c1ccc(F)cc1CCn1c2ccccc2c2ccccc21.
What is the InChIKey of 12-[(2E,4E)-5-([1]benzofuro[2,3-a]carbazol-12-yl)-6-[2-(2-carbazol-9-ylethyl)-4-fluorophenyl]-3-(2-carbazol-9-ylpropyl)-4-(4-fluorophenyl)hepta-2,4,6-trien-2-yl]-[1]benzofuro[2,3-a]carbazole?
The InChIKey is DYUNASDBJSPZMK-VKCGBBIYSA-N. The full InChI is InChI=1S/C84H58F2N4O2/c1-50(88-73-30-14-6-22-60(73)61-23-7-15-31-74(61)88)48-70(52(3)89-75-32-16-8-24-62(75)66-42-44-68-64-26-10-18-34-77(64)91-83(68)81(66)89)79(53-36-38-55(85)39-37-53)80(90-76-33-17-9-25-63(76)67-43-45-69-65-27-11-19-35-78(65)92-84(69)82(67)90)51(2)57-41-40-56(86)49-54(57)46-47-87-71-28-12-4-20-58(71)59-21-5-13-29-72(59)87/h4-45,49-50H,2,46-48H2,1,3H3/b70-52+,80-79+.
What are the key properties of 12-[(2E,4E)-5-([1]benzofuro[2,3-a]carbazol-12-yl)-6-[2-(2-carbazol-9-ylethyl)-4-fluorophenyl]-3-(2-carbazol-9-ylpropyl)-4-(4-fluorophenyl)hepta-2,4,6-trien-2-yl]-[1]benzofuro[2,3-a]carbazole?
12-[(2E,4E)-5-([1]benzofuro[2,3-a]carbazol-12-yl)-6-[2-(2-carbazol-9-ylethyl)-4-fluorophenyl]-3-(2-carbazol-9-ylpropyl)-4-(4-fluorophenyl)hepta-2,4,6-trien-2-yl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 1193.41 g/mol, XLogP of 23.10, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(2E,4E)-5-([1]benzofuro[2,3-a]carbazol-12-yl)-6-[2-(2-carbazol-9-ylethyl)-4-fluorophenyl]-3-(2-carbazol-9-ylpropyl)-4-(4-fluorophenyl)hepta-2,4,6-trien-2-yl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 147455017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).