4-[(6-tert-butyldibenzofuran-4-yl)-[20-(N-[6-[5-[6-(N-[20-(N-(6-tert-butyldibenzofuran-4-yl)-4-fluoroanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-4-fluoroanilino)dibenzofuran-4-yl]-2,5-dimethylhexan-2-yl]dibenzofuran-4-yl]-4-cyanoanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]amino]benzonitrile

C130H94F2N6O6 — CID 167244477

About 4-[(6-tert-butyldibenzofuran-4-yl)-[20-(N-[6-[5-[6-(N-[20-(N-(6-tert-butyldibenzofuran-4-yl)-4-fluoroanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-4-fluoroanilino)dibenzofuran-4-yl]-2,5-dimethylhexan-2-yl]dibenzofuran-4-yl]-4-cyanoanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]amino]benzonitrile

4-[(6-tert-butyldibenzofuran-4-yl)-[20-(N-[6-[5-[6-(N-[20-(N-(6-tert-butyldibenzofuran-4-yl)-4-fluoroanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-4-fluoroanilino)dibenzofuran-4-yl]-2,5-dimethylhexan-2-yl]dibenzofuran-4-yl]-4-cyanoanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]amino]benzonitrile (PubChem CID 167244477) has the molecular formula C130H94F2N6O6 and a molecular weight of 1874.21 g/mol. Its IUPAC name is 4-[(6-tert-butyldibenzofuran-4-yl)-[20-(N-[6-[5-[6-(N-[20-(N-(6-tert-butyldibenzofuran-4-yl)-4-fluoroanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-4-fluoroanilino)dibenzofuran-4-yl]-2,5-dimethylhexan-2-yl]dibenzofuran-4-yl]-4-cyanoanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[(6-tert-butyldibenzofuran-4-yl)-[20-(N-[6-[5-[6-(N-[20-(N-(6-tert-butyldibenzofuran-4-yl)-4-fluoroanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-4-fluoroanilino)dibenzofuran-4-yl]-2,5-dimethylhexan-2-yl]dibenzofuran-4-yl]-4-cyanoanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]amino]benzonitrile
• PubChem CID: 167244477
• Molecular Formula: C130H94F2N6O6
• Molecular Weight: 1874.21 g/mol
• Exact Mass: 1872.72
• IUPAC Name: 4-[(6-tert-butyldibenzofuran-4-yl)-[20-(N-[6-[5-[6-(N-[20-(N-(6-tert-butyldibenzofuran-4-yl)-4-fluoroanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-4-fluoroanilino)dibenzofuran-4-yl]-2,5-dimethylhexan-2-yl]dibenzofuran-4-yl]-4-cyanoanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]amino]benzonitrile
• SMILES: CC(C)(C)c1cccc2c1oc1c(N(c3ccc(F)cc3)c3cc4c5cc(N(c6ccc(F)cc6)c6cccc7c6oc6c(C(C)(C)CCC(C)(C)c8cccc9c8oc8c(N(c%10ccc(C#N)cc%10)c%10cc%11c%12cc(N(c%13ccc(C#N)cc%13)c%13cccc%14c%13oc%13c(C(C)(C)C)cccc%13%14)c%13ccccc%13c%12oc%11c%11ccccc%10%11)cccc89)cccc67)c6ccccc6c5oc4c4ccccc34)cccc12
• InChI: InChI=1S/C130H94F2N6O6/c1-127(2,3)103-43-19-35-91-95-39-23-47-107(123(95)141-119(91)103)135(79-59-51-75(73-133)52-60-79)111-69-99-100-70-112(84-28-12-16-32-88(84)116(100)139-115(99)87-31-15-11-27-83(87)111)136(80-61-53-76(74-134)54-62-80)109-49-25-41-97-93-37-21-45-105(121(93)143-125(97)109)129(7,8)67-68-130(9,10)106-46-22-38-94-98-42-26-50-110(126(98)144-122(94)106)138(82-65-57-78(132)58-66-82)114-72-102-101-71-113(85-29-13-17-33-89(85)117(101)140-118(102)90-34-18-14-30-86(90)114)137(81-63-55-77(131)56-64-81)108-48-24-40-96-92-36-20-44-104(128(4,5)6)120(92)142-124(96)108/h11-66,69-72H,67-68H2,1-10H3
• InChIKey: XDLYTSCJYMLNSA-UHFFFAOYSA-N
• XLogP: 38.23
• TPSA: 139.38 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1874.21
LogP ≤ 5	38.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[(6-tert-butyldibenzofuran-4-yl)-[20-(N-[6-[5-[6-(N-[20-(N-(6-tert-butyldibenzofuran-4-yl)-4-fluoroanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-4-fluoroanilino)dibenzofuran-4-yl]-2,5-dimethylhexan-2-yl]dibenzofuran-4-yl]-4-cyanoanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]amino]benzonitrile?

The IUPAC name of 4-[(6-tert-butyldibenzofuran-4-yl)-[20-(N-[6-[5-[6-(N-[20-(N-(6-tert-butyldibenzofuran-4-yl)-4-fluoroanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-4-fluoroanilino)dibenzofuran-4-yl]-2,5-dimethylhexan-2-yl]dibenzofuran-4-yl]-4-cyanoanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]amino]benzonitrile (CID 167244477) is 4-[(6-tert-butyldibenzofuran-4-yl)-[20-(N-[6-[5-[6-(N-[20-(N-(6-tert-butyldibenzofuran-4-yl)-4-fluoroanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-4-fluoroanilino)dibenzofuran-4-yl]-2,5-dimethylhexan-2-yl]dibenzofuran-4-yl]-4-cyanoanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]amino]benzonitrile.

What is the SMILES notation for 4-[(6-tert-butyldibenzofuran-4-yl)-[20-(N-[6-[5-[6-(N-[20-(N-(6-tert-butyldibenzofuran-4-yl)-4-fluoroanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-4-fluoroanilino)dibenzofuran-4-yl]-2,5-dimethylhexan-2-yl]dibenzofuran-4-yl]-4-cyanoanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]amino]benzonitrile?

The canonical SMILES for 4-[(6-tert-butyldibenzofuran-4-yl)-[20-(N-[6-[5-[6-(N-[20-(N-(6-tert-butyldibenzofuran-4-yl)-4-fluoroanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-4-fluoroanilino)dibenzofuran-4-yl]-2,5-dimethylhexan-2-yl]dibenzofuran-4-yl]-4-cyanoanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]amino]benzonitrile is CC(C)(C)c1cccc2c1oc1c(N(c3ccc(F)cc3)c3cc4c5cc(N(c6ccc(F)cc6)c6cccc7c6oc6c(C(C)(C)CCC(C)(C)c8cccc9c8oc8c(N(c%10ccc(C#N)cc%10)c%10cc%11c%12cc(N(c%13ccc(C#N)cc%13)c%13cccc%14c%13oc%13c(C(C)(C)C)cccc%13%14)c%13ccccc%13c%12oc%11c%11ccccc%10%11)cccc89)cccc67)c6ccccc6c5oc4c4ccccc34)cccc12.

What is the InChIKey of 4-[(6-tert-butyldibenzofuran-4-yl)-[20-(N-[6-[5-[6-(N-[20-(N-(6-tert-butyldibenzofuran-4-yl)-4-fluoroanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-4-fluoroanilino)dibenzofuran-4-yl]-2,5-dimethylhexan-2-yl]dibenzofuran-4-yl]-4-cyanoanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]amino]benzonitrile?

The InChIKey is XDLYTSCJYMLNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C130H94F2N6O6/c1-127(2,3)103-43-19-35-91-95-39-23-47-107(123(95)141-119(91)103)135(79-59-51-75(73-133)52-60-79)111-69-99-100-70-112(84-28-12-16-32-88(84)116(100)139-115(99)87-31-15-11-27-83(87)111)136(80-61-53-76(74-134)54-62-80)109-49-25-41-97-93-37-21-45-105(121(93)143-125(97)109)129(7,8)67-68-130(9,10)106-46-22-38-94-98-42-26-50-110(126(98)144-122(94)106)138(82-65-57-78(132)58-66-82)114-72-102-101-71-113(85-29-13-17-33-89(85)117(101)140-118(102)90-34-18-14-30-86(90)114)137(81-63-55-77(131)56-64-81)108-48-24-40-96-92-36-20-44-104(128(4,5)6)120(92)142-124(96)108/h11-66,69-72H,67-68H2,1-10H3.

What are the key properties of 4-[(6-tert-butyldibenzofuran-4-yl)-[20-(N-[6-[5-[6-(N-[20-(N-(6-tert-butyldibenzofuran-4-yl)-4-fluoroanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-4-fluoroanilino)dibenzofuran-4-yl]-2,5-dimethylhexan-2-yl]dibenzofuran-4-yl]-4-cyanoanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]amino]benzonitrile?

4-[(6-tert-butyldibenzofuran-4-yl)-[20-(N-[6-[5-[6-(N-[20-(N-(6-tert-butyldibenzofuran-4-yl)-4-fluoroanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-4-fluoroanilino)dibenzofuran-4-yl]-2,5-dimethylhexan-2-yl]dibenzofuran-4-yl]-4-cyanoanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]amino]benzonitrile has a molecular weight of 1874.21 g/mol, XLogP of 38.23, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-tert-butyldibenzofuran-4-yl)-[20-(N-[6-[5-[6-(N-[20-(N-(6-tert-butyldibenzofuran-4-yl)-4-fluoroanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-4-fluoroanilino)dibenzofuran-4-yl]-2,5-dimethylhexan-2-yl]dibenzofuran-4-yl]-4-cyanoanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]amino]benzonitrile is sourced from PubChem (CID 167244477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).