N-(6-tert-butyldibenzofuran-3-yl)-N-(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine

C134H101N3O6 — CID 159764182

About N-(6-tert-butyldibenzofuran-3-yl)-N-(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine

N-(6-tert-butyldibenzofuran-3-yl)-N-(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine (PubChem CID 159764182) has the molecular formula C134H101N3O6 and a molecular weight of 1849.30 g/mol. Its IUPAC name is N-(6-tert-butyldibenzofuran-3-yl)-N-(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine.

Molecular Properties

• Compound Name: N-(6-tert-butyldibenzofuran-3-yl)-N-(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
• PubChem CID: 159764182
• Molecular Formula: C134H101N3O6
• Molecular Weight: 1849.30 g/mol
• Exact Mass: 1847.77
• IUPAC Name: N-(6-tert-butyldibenzofuran-3-yl)-N-(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
• SMILES: CC(C)(C)c1cccc2c1oc1cc(N(c3ccccc3-c3ccccc3)c3cc4oc5ccc6ccccc6c5c4c4ccccc34)ccc12.Cc1ccc(N(c2ccc3c(c2)oc2c(C(C)(C)C)cccc23)c2cc3oc4ccc5ccccc5c4c3c3ccccc23)cc1.Cc1cccc(N(c2ccc3c(c2)oc2c(C(C)(C)C)cccc23)c2cc3oc4ccc5ccccc5c4c3c3ccccc23)c1
• InChI: InChI=1S/C48H35NO2.2C43H33NO2/c1-48(2,3)39-22-13-21-38-36-26-25-32(28-43(36)51-47(38)39)49(40-23-12-11-17-33(40)30-14-5-4-6-15-30)41-29-44-46(37-20-10-9-19-35(37)41)45-34-18-8-7-16-31(34)24-27-42(45)50-44;1-26-11-9-13-28(23-26)44(29-20-21-32-34-17-10-18-35(43(2,3)4)42(34)46-38(32)24-29)36-25-39-41(33-16-8-7-15-31(33)36)40-30-14-6-5-12-27(30)19-22-37(40)45-39;1-26-16-19-28(20-17-26)44(29-21-22-32-34-14-9-15-35(43(2,3)4)42(34)46-38(32)24-29)36-25-39-41(33-13-8-7-12-31(33)36)40-30-11-6-5-10-27(30)18-23-37(40)45-39/h4-29H,1-3H3;2*5-25H,1-4H3
• InChIKey: NFHAJLYKVMGRNW-UHFFFAOYSA-N
• XLogP: 39.96
• TPSA: 88.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1849.30
LogP ≤ 5	39.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyldibenzofuran-3-yl)-N-(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine?

The IUPAC name of N-(6-tert-butyldibenzofuran-3-yl)-N-(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine (CID 159764182) is N-(6-tert-butyldibenzofuran-3-yl)-N-(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine.

What is the SMILES notation for N-(6-tert-butyldibenzofuran-3-yl)-N-(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine?

The canonical SMILES for N-(6-tert-butyldibenzofuran-3-yl)-N-(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine is CC(C)(C)c1cccc2c1oc1cc(N(c3ccccc3-c3ccccc3)c3cc4oc5ccc6ccccc6c5c4c4ccccc34)ccc12.Cc1ccc(N(c2ccc3c(c2)oc2c(C(C)(C)C)cccc23)c2cc3oc4ccc5ccccc5c4c3c3ccccc23)cc1.Cc1cccc(N(c2ccc3c(c2)oc2c(C(C)(C)C)cccc23)c2cc3oc4ccc5ccccc5c4c3c3ccccc23)c1.

What is the InChIKey of N-(6-tert-butyldibenzofuran-3-yl)-N-(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine?

The InChIKey is NFHAJLYKVMGRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35NO2.2C43H33NO2/c1-48(2,3)39-22-13-21-38-36-26-25-32(28-43(36)51-47(38)39)49(40-23-12-11-17-33(40)30-14-5-4-6-15-30)41-29-44-46(37-20-10-9-19-35(37)41)45-34-18-8-7-16-31(34)24-27-42(45)50-44;1-26-11-9-13-28(23-26)44(29-20-21-32-34-17-10-18-35(43(2,3)4)42(34)46-38(32)24-29)36-25-39-41(33-16-8-7-15-31(33)36)40-30-14-6-5-12-27(30)19-22-37(40)45-39;1-26-16-19-28(20-17-26)44(29-21-22-32-34-14-9-15-35(43(2,3)4)42(34)46-38(32)24-29)36-25-39-41(33-13-8-7-12-31(33)36)40-30-11-6-5-10-27(30)18-23-37(40)45-39/h4-29H,1-3H3;2*5-25H,1-4H3.

What are the key properties of N-(6-tert-butyldibenzofuran-3-yl)-N-(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine?

N-(6-tert-butyldibenzofuran-3-yl)-N-(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine has a molecular weight of 1849.30 g/mol, XLogP of 39.96, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-tert-butyldibenzofuran-3-yl)-N-(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine;N-(6-tert-butyldibenzofuran-3-yl)-N-(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine is sourced from PubChem (CID 159764182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).