4-[(6-tert-butyl-4,4a-dihydrodibenzofuran-4-yl)-[20-(N-(6-tert-butyldibenzofuran-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

C66H50N4O3 — CID 144658579

About 4-[(6-tert-butyl-4,4a-dihydrodibenzofuran-4-yl)-[20-(N-(6-tert-butyldibenzofuran-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-butyl-4,4a-dihydrodibenzofuran-4-yl)-[20-(N-(6-tert-butyldibenzofuran-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 144658579) has the molecular formula C66H50N4O3 and a molecular weight of 947.15 g/mol. Its IUPAC name is 4-[(6-tert-butyl-4,4a-dihydrodibenzofuran-4-yl)-[20-(N-(6-tert-butyldibenzofuran-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-butyl-4,4a-dihydrodibenzofuran-4-yl)-[20-(N-(6-tert-butyldibenzofuran-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: 144658579
• Molecular Formula: C66H50N4O3
• Molecular Weight: 947.15 g/mol
• Exact Mass: 946.39
• IUPAC Name: 4-[(6-tert-butyl-4,4a-dihydrodibenzofuran-4-yl)-[20-(N-(6-tert-butyldibenzofuran-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)c1cccc2c1OC1C2=CC=CC1N(c1ccc(C#N)cc1)c1cc2c3cc(N(c4ccc(C#N)cc4)c4cccc5c4oc4c(C(C)(C)C)cccc45)c4ccccc4c3oc2c2ccccc12
• InChI: InChI=1S/C66H50N4O3/c1-65(2,3)53-23-11-19-47-49-21-13-25-55(63(49)72-61(47)53)69(41-31-27-39(37-67)28-32-41)57-35-51-52-36-58(44-16-8-10-18-46(44)60(52)71-59(51)45-17-9-7-15-43(45)57)70(42-33-29-40(38-68)30-34-42)56-26-14-22-50-48-20-12-24-54(66(4,5)6)62(48)73-64(50)56/h7-36,55,63H,1-6H3
• InChIKey: JLCPHGYWRPIOHI-UHFFFAOYSA-N
• XLogP: 17.52
• TPSA: 89.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.15
LogP ≤ 5	17.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(6-tert-butyl-4,4a-dihydrodibenzofuran-4-yl)-[20-(N-(6-tert-butyldibenzofuran-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-butyl-4,4a-dihydrodibenzofuran-4-yl)-[20-(N-(6-tert-butyldibenzofuran-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 144658579) is 4-[(6-tert-butyl-4,4a-dihydrodibenzofuran-4-yl)-[20-(N-(6-tert-butyldibenzofuran-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-butyl-4,4a-dihydrodibenzofuran-4-yl)-[20-(N-(6-tert-butyldibenzofuran-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-butyl-4,4a-dihydrodibenzofuran-4-yl)-[20-(N-(6-tert-butyldibenzofuran-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)c1cccc2c1OC1C2=CC=CC1N(c1ccc(C#N)cc1)c1cc2c3cc(N(c4ccc(C#N)cc4)c4cccc5c4oc4c(C(C)(C)C)cccc45)c4ccccc4c3oc2c2ccccc12.

What is the InChIKey of 4-[(6-tert-butyl-4,4a-dihydrodibenzofuran-4-yl)-[20-(N-(6-tert-butyldibenzofuran-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 JLCPHGYWRPIOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H50N4O3/c1-65(2,3)53-23-11-19-47-49-21-13-25-55(63(49)72-61(47)53)69(41-31-27-39(37-67)28-32-41)57-35-51-52-36-58(44-16-8-10-18-46(44)60(52)71-59(51)45-17-9-7-15-43(45)57)70(42-33-29-40(38-68)30-34-42)56-26-14-22-50-48-20-12-24-54(66(4,5)6)62(48)73-64(50)56/h7-36,55,63H,1-6H3.

What are the key properties of 4-[(6-tert-butyl-4,4a-dihydrodibenzofuran-4-yl)-[20-(N-(6-tert-butyldibenzofuran-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-butyl-4,4a-dihydrodibenzofuran-4-yl)-[20-(N-(6-tert-butyldibenzofuran-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 947.15 g/mol, XLogP of 17.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-tert-butyl-4,4a-dihydrodibenzofuran-4-yl)-[20-(N-(6-tert-butyldibenzofuran-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 144658579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).