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

C60H46F2N2O3 — CID 90262726

IUPAC5-N,9-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,9-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine
SMILESCC(C)(C)c1cccc2c1oc1c(N(c3ccc(F)cc3)c3ccc4c(c3)oc3cc(N(c5ccc(F)cc5)c5cccc6c5oc5c(C(C)(C)C)cccc56)c5ccccc5c34)cccc12
InChIInChI=1S/C60H46F2N2O3/c1-59(2,3)47-19-9-15-42-44-17-11-21-49(57(44)66-55(42)47)63(37-27-23-35(61)24-28-37)39-31-32-46-52(33-39)65-53-34-51(40-13-7-8-14-41(40)54(46)53)64(38-29-25-36(62)26-30-38)50-22-12-18-45-43-16-10-20-48(60(4,5)6)56(43)67-58(45)50/h7-34H,1-6H3
InChIKeyBONVXMVNUIFYSB-UHFFFAOYSA-N
MW881.04 g/mol
LogP18.35
Rot. Bonds6

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

5-N,9-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,9-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine (PubChem CID 90262726) has the molecular formula C60H46F2N2O3 and a molecular weight of 881.04 g/mol. Its IUPAC name is 5-N,9-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,9-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine.

Molecular Properties

Compound Name5-N,9-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,9-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine
PubChem CID90262726
Molecular FormulaC60H46F2N2O3
Molecular Weight881.04 g/mol
Exact Mass880.35
IUPAC Name5-N,9-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,9-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine
SMILESCC(C)(C)c1cccc2c1oc1c(N(c3ccc(F)cc3)c3ccc4c(c3)oc3cc(N(c5ccc(F)cc5)c5cccc6c5oc5c(C(C)(C)C)cccc56)c5ccccc5c34)cccc12
InChIInChI=1S/C60H46F2N2O3/c1-59(2,3)47-19-9-15-42-44-17-11-21-49(57(44)66-55(42)47)63(37-27-23-35(61)24-28-37)39-31-32-46-52(33-39)65-53-34-51(40-13-7-8-14-41(40)54(46)53)64(38-29-25-36(62)26-30-38)50-22-12-18-45-43-16-10-20-48(60(4,5)6)56(43)67-58(45)50/h7-34H,1-6H3
InChIKeyBONVXMVNUIFYSB-UHFFFAOYSA-N
XLogP18.35
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.04
LogP ≤ 518.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-N,9-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,9-N-bis(4-fluorophenyl)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(6-tert-butyldibenzofuran-4-yl)-5-N,9-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine?
The IUPAC name of 5-N,9-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,9-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine (CID 90262726) is 5-N,9-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,9-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine.
What is the SMILES notation for 5-N,9-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,9-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine?
The canonical SMILES for 5-N,9-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,9-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine is CC(C)(C)c1cccc2c1oc1c(N(c3ccc(F)cc3)c3ccc4c(c3)oc3cc(N(c5ccc(F)cc5)c5cccc6c5oc5c(C(C)(C)C)cccc56)c5ccccc5c34)cccc12.
What is the InChIKey of 5-N,9-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,9-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine?
The InChIKey is BONVXMVNUIFYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46F2N2O3/c1-59(2,3)47-19-9-15-42-44-17-11-21-49(57(44)66-55(42)47)63(37-27-23-35(61)24-28-37)39-31-32-46-52(33-39)65-53-34-51(40-13-7-8-14-41(40)54(46)53)64(38-29-25-36(62)26-30-38)50-22-12-18-45-43-16-10-20-48(60(4,5)6)56(43)67-58(45)50/h7-34H,1-6H3.
What are the key properties of 5-N,9-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,9-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine?
5-N,9-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,9-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine has a molecular weight of 881.04 g/mol, XLogP of 18.35, 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(6-tert-butyldibenzofuran-4-yl)-5-N,9-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine is sourced from PubChem (CID 90262726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).