5-[(3S,4Z)-5-([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(2-fluorophenyl)-3-methylhepta-4,6-dien-2-yl]-[1]benzofuro[3,2-c]carbazole

C56H38F2N2O2 — CID 139552935

IUPAC5-[(3S,4Z)-5-([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(2-fluorophenyl)-3-methylhepta-4,6-dien-2-yl]-[1]benzofuro[3,2-c]carbazole
SMILESC=C(/C(=C(/c1ccccc1F)[C@H](C)C(C)n1c2ccccc2c2c3oc4ccccc4c3ccc21)n1c2ccccc2c2c3oc4ccccc4c3ccc21)c1ccccc1F
InChIInChI=1S/C56H38F2N2O2/c1-32(34(3)59-45-24-12-6-20-41(45)52-47(59)30-28-38-36-17-8-14-26-49(36)61-55(38)52)51(40-19-5-11-23-44(40)58)54(33(2)35-16-4-10-22-43(35)57)60-46-25-13-7-21-42(46)53-48(60)31-29-39-37-18-9-15-27-50(37)62-56(39)53/h4-32,34H,2H2,1,3H3/b54-51-/t32-,34?/m1/s1
InChIKeyUQGRNYCOCUBLFM-BXWUQFHQSA-N
MW808.93 g/mol
LogP15.96
Rot. Bonds7

About 5-[(3S,4Z)-5-([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(2-fluorophenyl)-3-methylhepta-4,6-dien-2-yl]-[1]benzofuro[3,2-c]carbazole

5-[(3S,4Z)-5-([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(2-fluorophenyl)-3-methylhepta-4,6-dien-2-yl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 139552935) has the molecular formula C56H38F2N2O2 and a molecular weight of 808.93 g/mol. Its IUPAC name is 5-[(3S,4Z)-5-([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(2-fluorophenyl)-3-methylhepta-4,6-dien-2-yl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name5-[(3S,4Z)-5-([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(2-fluorophenyl)-3-methylhepta-4,6-dien-2-yl]-[1]benzofuro[3,2-c]carbazole
PubChem CID139552935
Molecular FormulaC56H38F2N2O2
Molecular Weight808.93 g/mol
Exact Mass808.29
IUPAC Name5-[(3S,4Z)-5-([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(2-fluorophenyl)-3-methylhepta-4,6-dien-2-yl]-[1]benzofuro[3,2-c]carbazole
SMILESC=C(/C(=C(/c1ccccc1F)[C@H](C)C(C)n1c2ccccc2c2c3oc4ccccc4c3ccc21)n1c2ccccc2c2c3oc4ccccc4c3ccc21)c1ccccc1F
InChIInChI=1S/C56H38F2N2O2/c1-32(34(3)59-45-24-12-6-20-41(45)52-47(59)30-28-38-36-17-8-14-26-49(36)61-55(38)52)51(40-19-5-11-23-44(40)58)54(33(2)35-16-4-10-22-43(35)57)60-46-25-13-7-21-42(46)53-48(60)31-29-39-37-18-9-15-27-50(37)62-56(39)53/h4-32,34H,2H2,1,3H3/b54-51-/t32-,34?/m1/s1
InChIKeyUQGRNYCOCUBLFM-BXWUQFHQSA-N
XLogP15.96
TPSA36.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.93
LogP ≤ 515.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(3S,4Z)-5-([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(2-fluorophenyl)-3-methylhepta-4,6-dien-2-yl]-[1]benzofuro[3,2-c]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4Z)-5-([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(2-fluorophenyl)-3-methylhepta-4,6-dien-2-yl]-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 5-[(3S,4Z)-5-([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(2-fluorophenyl)-3-methylhepta-4,6-dien-2-yl]-[1]benzofuro[3,2-c]carbazole (CID 139552935) is 5-[(3S,4Z)-5-([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(2-fluorophenyl)-3-methylhepta-4,6-dien-2-yl]-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 5-[(3S,4Z)-5-([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(2-fluorophenyl)-3-methylhepta-4,6-dien-2-yl]-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 5-[(3S,4Z)-5-([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(2-fluorophenyl)-3-methylhepta-4,6-dien-2-yl]-[1]benzofuro[3,2-c]carbazole is C=C(/C(=C(/c1ccccc1F)[C@H](C)C(C)n1c2ccccc2c2c3oc4ccccc4c3ccc21)n1c2ccccc2c2c3oc4ccccc4c3ccc21)c1ccccc1F.
What is the InChIKey of 5-[(3S,4Z)-5-([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(2-fluorophenyl)-3-methylhepta-4,6-dien-2-yl]-[1]benzofuro[3,2-c]carbazole?
The InChIKey is UQGRNYCOCUBLFM-BXWUQFHQSA-N. The full InChI is InChI=1S/C56H38F2N2O2/c1-32(34(3)59-45-24-12-6-20-41(45)52-47(59)30-28-38-36-17-8-14-26-49(36)61-55(38)52)51(40-19-5-11-23-44(40)58)54(33(2)35-16-4-10-22-43(35)57)60-46-25-13-7-21-42(46)53-48(60)31-29-39-37-18-9-15-27-50(37)62-56(39)53/h4-32,34H,2H2,1,3H3/b54-51-/t32-,34?/m1/s1.
What are the key properties of 5-[(3S,4Z)-5-([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(2-fluorophenyl)-3-methylhepta-4,6-dien-2-yl]-[1]benzofuro[3,2-c]carbazole?
5-[(3S,4Z)-5-([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(2-fluorophenyl)-3-methylhepta-4,6-dien-2-yl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 808.93 g/mol, XLogP of 15.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4Z)-5-([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(2-fluorophenyl)-3-methylhepta-4,6-dien-2-yl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 139552935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).