1-N-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-6-N-(4-fluorophenyl)-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine

C58H44F2N2O2 — CID 129133420

IUPAC1-N-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-6-N-(4-fluorophenyl)-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine
SMILESC=C(F)/C=C\C(=C)N(c1ccc2ccc3c(N(c4ccc(F)cc4)c4cccc5c4oc4c(C(C)C)cccc45)ccc4ccc1c2c43)c1cccc2c1oc1c(C(C)C)cccc12
InChIInChI=1S/C58H44F2N2O2/c1-33(2)41-11-7-13-43-45-15-9-17-51(57(45)63-55(41)43)61(36(6)20-19-35(5)59)49-31-23-37-22-30-48-50(32-24-38-21-29-47(49)53(37)54(38)48)62(40-27-25-39(60)26-28-40)52-18-10-16-46-44-14-8-12-42(34(3)4)56(44)64-58(46)52/h7-34H,5-6H2,1-4H3/b20-19-
InChIKeyMJTFXDXMZKEIKW-VXPUYCOJSA-N
MW839.00 g/mol
LogP17.93
Rot. Bonds10

About 1-N-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-6-N-(4-fluorophenyl)-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine

1-N-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-6-N-(4-fluorophenyl)-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine (PubChem CID 129133420) has the molecular formula C58H44F2N2O2 and a molecular weight of 839.00 g/mol. Its IUPAC name is 1-N-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-6-N-(4-fluorophenyl)-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-6-N-(4-fluorophenyl)-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine
PubChem CID129133420
Molecular FormulaC58H44F2N2O2
Molecular Weight839.00 g/mol
Exact Mass838.34
IUPAC Name1-N-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-6-N-(4-fluorophenyl)-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine
SMILESC=C(F)/C=C\C(=C)N(c1ccc2ccc3c(N(c4ccc(F)cc4)c4cccc5c4oc4c(C(C)C)cccc45)ccc4ccc1c2c43)c1cccc2c1oc1c(C(C)C)cccc12
InChIInChI=1S/C58H44F2N2O2/c1-33(2)41-11-7-13-43-45-15-9-17-51(57(45)63-55(41)43)61(36(6)20-19-35(5)59)49-31-23-37-22-30-48-50(32-24-38-21-29-47(49)53(37)54(38)48)62(40-27-25-39(60)26-28-40)52-18-10-16-46-44-14-8-12-42(34(3)4)56(44)64-58(46)52/h7-34H,5-6H2,1-4H3/b20-19-
InChIKeyMJTFXDXMZKEIKW-VXPUYCOJSA-N
XLogP17.93
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.00
LogP ≤ 517.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-6-N-(4-fluorophenyl)-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine?
The IUPAC name of 1-N-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-6-N-(4-fluorophenyl)-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine (CID 129133420) is 1-N-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-6-N-(4-fluorophenyl)-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-6-N-(4-fluorophenyl)-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine?
The canonical SMILES for 1-N-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-6-N-(4-fluorophenyl)-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine is C=C(F)/C=C\C(=C)N(c1ccc2ccc3c(N(c4ccc(F)cc4)c4cccc5c4oc4c(C(C)C)cccc45)ccc4ccc1c2c43)c1cccc2c1oc1c(C(C)C)cccc12.
What is the InChIKey of 1-N-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-6-N-(4-fluorophenyl)-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine?
The InChIKey is MJTFXDXMZKEIKW-VXPUYCOJSA-N. The full InChI is InChI=1S/C58H44F2N2O2/c1-33(2)41-11-7-13-43-45-15-9-17-51(57(45)63-55(41)43)61(36(6)20-19-35(5)59)49-31-23-37-22-30-48-50(32-24-38-21-29-47(49)53(37)54(38)48)62(40-27-25-39(60)26-28-40)52-18-10-16-46-44-14-8-12-42(34(3)4)56(44)64-58(46)52/h7-34H,5-6H2,1-4H3/b20-19-.
What are the key properties of 1-N-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-6-N-(4-fluorophenyl)-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine?
1-N-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-6-N-(4-fluorophenyl)-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine has a molecular weight of 839.00 g/mol, XLogP of 17.93, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-6-N-(4-fluorophenyl)-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine is sourced from PubChem (CID 129133420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).