5-N,9-N-bis(4-fluorophenyl)-5-N,9-N-bis(6-methyldibenzofuran-4-yl)naphtho[2,1-b][1]benzofuran-5,9-diamine

C54H34F2N2O3 — CID 90262736

IUPAC5-N,9-N-bis(4-fluorophenyl)-5-N,9-N-bis(6-methyldibenzofuran-4-yl)naphtho[2,1-b][1]benzofuran-5,9-diamine
SMILESCc1cccc2c1oc1c(N(c3ccc(F)cc3)c3ccc4c(c3)oc3cc(N(c5ccc(F)cc5)c5cccc6c5oc5c(C)cccc56)c5ccccc5c34)cccc12
InChIInChI=1S/C54H34F2N2O3/c1-31-9-5-13-40-42-15-7-17-45(53(42)60-51(31)40)57(35-23-19-33(55)20-24-35)37-27-28-44-48(29-37)59-49-30-47(38-11-3-4-12-39(38)50(44)49)58(36-25-21-34(56)22-26-36)46-18-8-16-43-41-14-6-10-32(2)52(41)61-54(43)46/h3-30H,1-2H3
InChIKeyAGDMRNQWTFCZQL-UHFFFAOYSA-N
MW796.87 g/mol
LogP16.37
Rot. Bonds6

About 5-N,9-N-bis(4-fluorophenyl)-5-N,9-N-bis(6-methyldibenzofuran-4-yl)naphtho[2,1-b][1]benzofuran-5,9-diamine

5-N,9-N-bis(4-fluorophenyl)-5-N,9-N-bis(6-methyldibenzofuran-4-yl)naphtho[2,1-b][1]benzofuran-5,9-diamine (PubChem CID 90262736) has the molecular formula C54H34F2N2O3 and a molecular weight of 796.87 g/mol. Its IUPAC name is 5-N,9-N-bis(4-fluorophenyl)-5-N,9-N-bis(6-methyldibenzofuran-4-yl)naphtho[2,1-b][1]benzofuran-5,9-diamine.

Molecular Properties

Compound Name5-N,9-N-bis(4-fluorophenyl)-5-N,9-N-bis(6-methyldibenzofuran-4-yl)naphtho[2,1-b][1]benzofuran-5,9-diamine
PubChem CID90262736
Molecular FormulaC54H34F2N2O3
Molecular Weight796.87 g/mol
Exact Mass796.25
IUPAC Name5-N,9-N-bis(4-fluorophenyl)-5-N,9-N-bis(6-methyldibenzofuran-4-yl)naphtho[2,1-b][1]benzofuran-5,9-diamine
SMILESCc1cccc2c1oc1c(N(c3ccc(F)cc3)c3ccc4c(c3)oc3cc(N(c5ccc(F)cc5)c5cccc6c5oc5c(C)cccc56)c5ccccc5c34)cccc12
InChIInChI=1S/C54H34F2N2O3/c1-31-9-5-13-40-42-15-7-17-45(53(42)60-51(31)40)57(35-23-19-33(55)20-24-35)37-27-28-44-48(29-37)59-49-30-47(38-11-3-4-12-39(38)50(44)49)58(36-25-21-34(56)22-26-36)46-18-8-16-43-41-14-6-10-32(2)52(41)61-54(43)46/h3-30H,1-2H3
InChIKeyAGDMRNQWTFCZQL-UHFFFAOYSA-N
XLogP16.37
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.87
LogP ≤ 516.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-N,9-N-bis(4-fluorophenyl)-5-N,9-N-bis(6-methyldibenzofuran-4-yl)naphtho[2,1-b][1]benzofuran-5,9-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N,9-N-bis(4-fluorophenyl)-5-N,9-N-bis(6-methyldibenzofuran-4-yl)naphtho[2,1-b][1]benzofuran-5,9-diamine?
The IUPAC name of 5-N,9-N-bis(4-fluorophenyl)-5-N,9-N-bis(6-methyldibenzofuran-4-yl)naphtho[2,1-b][1]benzofuran-5,9-diamine (CID 90262736) is 5-N,9-N-bis(4-fluorophenyl)-5-N,9-N-bis(6-methyldibenzofuran-4-yl)naphtho[2,1-b][1]benzofuran-5,9-diamine.
What is the SMILES notation for 5-N,9-N-bis(4-fluorophenyl)-5-N,9-N-bis(6-methyldibenzofuran-4-yl)naphtho[2,1-b][1]benzofuran-5,9-diamine?
The canonical SMILES for 5-N,9-N-bis(4-fluorophenyl)-5-N,9-N-bis(6-methyldibenzofuran-4-yl)naphtho[2,1-b][1]benzofuran-5,9-diamine is Cc1cccc2c1oc1c(N(c3ccc(F)cc3)c3ccc4c(c3)oc3cc(N(c5ccc(F)cc5)c5cccc6c5oc5c(C)cccc56)c5ccccc5c34)cccc12.
What is the InChIKey of 5-N,9-N-bis(4-fluorophenyl)-5-N,9-N-bis(6-methyldibenzofuran-4-yl)naphtho[2,1-b][1]benzofuran-5,9-diamine?
The InChIKey is AGDMRNQWTFCZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34F2N2O3/c1-31-9-5-13-40-42-15-7-17-45(53(42)60-51(31)40)57(35-23-19-33(55)20-24-35)37-27-28-44-48(29-37)59-49-30-47(38-11-3-4-12-39(38)50(44)49)58(36-25-21-34(56)22-26-36)46-18-8-16-43-41-14-6-10-32(2)52(41)61-54(43)46/h3-30H,1-2H3.
What are the key properties of 5-N,9-N-bis(4-fluorophenyl)-5-N,9-N-bis(6-methyldibenzofuran-4-yl)naphtho[2,1-b][1]benzofuran-5,9-diamine?
5-N,9-N-bis(4-fluorophenyl)-5-N,9-N-bis(6-methyldibenzofuran-4-yl)naphtho[2,1-b][1]benzofuran-5,9-diamine has a molecular weight of 796.87 g/mol, XLogP of 16.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,9-N-bis(4-fluorophenyl)-5-N,9-N-bis(6-methyldibenzofuran-4-yl)naphtho[2,1-b][1]benzofuran-5,9-diamine is sourced from PubChem (CID 90262736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).