N-dibenzofuran-1-yl-11-phenyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine

C79H51NO3 — CID 164801103

About N-dibenzofuran-1-yl-11-phenyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine

N-dibenzofuran-1-yl-11-phenyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine (PubChem CID 164801103) has the molecular formula C79H51NO3 and a molecular weight of 1062.28 g/mol. Its IUPAC name is N-dibenzofuran-1-yl-11-phenyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine.

Molecular Properties

• Compound Name: N-dibenzofuran-1-yl-11-phenyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine
• PubChem CID: 164801103
• Molecular Formula: C79H51NO3
• Molecular Weight: 1062.28 g/mol
• Exact Mass: 1061.39
• IUPAC Name: N-dibenzofuran-1-yl-11-phenyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine
• SMILES: CC1(C)c2ccccc2-c2c1c1c(c3c2oc2ccccc23)-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(-c5ccccc5)c5oc6ccccc6c5c3-4)c3cccc4oc5ccccc5c34)cc2C1(C)C
• InChI: InChI=1S/C79H51NO3/c1-77(2)56-29-14-10-25-49(56)72-74(77)73-69(71-54-28-13-19-35-65(54)83-76(71)72)50-39-37-45(41-59(50)78(73,3)4)80(62-32-20-36-66-68(62)52-26-11-17-33-63(52)81-66)46-38-40-51-60(42-46)79(57-30-15-8-23-47(57)48-24-9-16-31-58(48)79)61-43-55(44-21-6-5-7-22-44)75-70(67(51)61)53-27-12-18-34-64(53)82-75/h5-43H,1-4H3
• InChIKey: DBIRTGOEEGKWBC-UHFFFAOYSA-N
• XLogP: 21.48
• TPSA: 42.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1062.28
LogP ≤ 5	21.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-1-yl-11-phenyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine?

The IUPAC name of N-dibenzofuran-1-yl-11-phenyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine (CID 164801103) is N-dibenzofuran-1-yl-11-phenyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine.

What is the SMILES notation for N-dibenzofuran-1-yl-11-phenyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine?

The canonical SMILES for N-dibenzofuran-1-yl-11-phenyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine is CC1(C)c2ccccc2-c2c1c1c(c3c2oc2ccccc23)-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(-c5ccccc5)c5oc6ccccc6c5c3-4)c3cccc4oc5ccccc5c34)cc2C1(C)C.

What is the InChIKey of N-dibenzofuran-1-yl-11-phenyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine?

The InChIKey is DBIRTGOEEGKWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H51NO3/c1-77(2)56-29-14-10-25-49(56)72-74(77)73-69(71-54-28-13-19-35-65(54)83-76(71)72)50-39-37-45(41-59(50)78(73,3)4)80(62-32-20-36-66-68(62)52-26-11-17-33-63(52)81-66)46-38-40-51-60(42-46)79(57-30-15-8-23-47(57)48-24-9-16-31-58(48)79)61-43-55(44-21-6-5-7-22-44)75-70(67(51)61)53-27-12-18-34-64(53)82-75/h5-43H,1-4H3.

What are the key properties of N-dibenzofuran-1-yl-11-phenyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine?

N-dibenzofuran-1-yl-11-phenyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine has a molecular weight of 1062.28 g/mol, XLogP of 21.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzofuran-1-yl-11-phenyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine is sourced from PubChem (CID 164801103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).