5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole

C51H30F6N2O2 — CID 139552712

IUPAC5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole
SMILESC=C(/C(=C(C(=C\C)\n1c2ccccc2c2c3oc4ccccc4c3ccc21)/C(F)(F)F)c1ccccc1C(F)(F)F)n1c2ccccc2c2c3oc4ccccc4c3ccc21
InChIInChI=1S/C51H30F6N2O2/c1-3-37(59-39-21-11-6-18-35(39)46-41(59)27-25-32-30-15-8-13-23-43(30)61-49(32)46)47(51(55,56)57)44(33-16-4-9-19-36(33)50(52,53)54)28(2)58-38-20-10-5-17-34(38)45-40(58)26-24-31-29-14-7-12-22-42(29)60-48(31)45/h3-27H,2H2,1H3/b37-3-,47-44-
InChIKeyFYTMSMUOECVYMN-UHMVIRHFSA-N
MW816.80 g/mol
LogP15.77
Rot. Bonds5

About 5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole

5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 139552712) has the molecular formula C51H30F6N2O2 and a molecular weight of 816.80 g/mol. Its IUPAC name is 5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole
PubChem CID139552712
Molecular FormulaC51H30F6N2O2
Molecular Weight816.80 g/mol
Exact Mass816.22
IUPAC Name5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole
SMILESC=C(/C(=C(C(=C\C)\n1c2ccccc2c2c3oc4ccccc4c3ccc21)/C(F)(F)F)c1ccccc1C(F)(F)F)n1c2ccccc2c2c3oc4ccccc4c3ccc21
InChIInChI=1S/C51H30F6N2O2/c1-3-37(59-39-21-11-6-18-35(39)46-41(59)27-25-32-30-15-8-13-23-43(30)61-49(32)46)47(51(55,56)57)44(33-16-4-9-19-36(33)50(52,53)54)28(2)58-38-20-10-5-17-34(38)45-40(58)26-24-31-29-14-7-12-22-42(29)60-48(31)45/h3-27H,2H2,1H3/b37-3-,47-44-
InChIKeyFYTMSMUOECVYMN-UHMVIRHFSA-N
XLogP15.77
TPSA36.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.80
LogP ≤ 515.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole (CID 139552712) is 5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole is C=C(/C(=C(C(=C\C)\n1c2ccccc2c2c3oc4ccccc4c3ccc21)/C(F)(F)F)c1ccccc1C(F)(F)F)n1c2ccccc2c2c3oc4ccccc4c3ccc21.
What is the InChIKey of 5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole?
The InChIKey is FYTMSMUOECVYMN-UHMVIRHFSA-N. The full InChI is InChI=1S/C51H30F6N2O2/c1-3-37(59-39-21-11-6-18-35(39)46-41(59)27-25-32-30-15-8-13-23-43(30)61-49(32)46)47(51(55,56)57)44(33-16-4-9-19-36(33)50(52,53)54)28(2)58-38-20-10-5-17-34(38)45-40(58)26-24-31-29-14-7-12-22-42(29)60-48(31)45/h3-27H,2H2,1H3/b37-3-,47-44-.
What are the key properties of 5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole?
5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 816.80 g/mol, XLogP of 15.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 139552712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).