5,7-ditert-butyl-N-dibenzofuran-1-yl-14,14-dimethyl-N-(4-phenylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-amine

C53H47NO2 — CID 176821663

About 5,7-ditert-butyl-N-dibenzofuran-1-yl-14,14-dimethyl-N-(4-phenylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-amine

5,7-ditert-butyl-N-dibenzofuran-1-yl-14,14-dimethyl-N-(4-phenylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-amine (PubChem CID 176821663) has the molecular formula C53H47NO2 and a molecular weight of 729.96 g/mol. Its IUPAC name is 5,7-ditert-butyl-N-dibenzofuran-1-yl-14,14-dimethyl-N-(4-phenylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-amine.

Molecular Properties

• Compound Name: 5,7-ditert-butyl-N-dibenzofuran-1-yl-14,14-dimethyl-N-(4-phenylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-amine
• PubChem CID: 176821663
• Molecular Formula: C53H47NO2
• Molecular Weight: 729.96 g/mol
• Exact Mass: 729.36
• IUPAC Name: 5,7-ditert-butyl-N-dibenzofuran-1-yl-14,14-dimethyl-N-(4-phenylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-amine
• SMILES: CC(C)(C)c1cc(C(C)(C)C)c2oc3ccc4c(c3c2c1)-c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cccc3oc5ccccc5c23)cc1C4(C)C
• InChI: InChI=1S/C53H47NO2/c1-51(2,3)34-29-39-49-46(56-50(39)42(30-34)52(4,5)6)28-27-40-47(49)37-26-25-36(31-41(37)53(40,7)8)54(35-23-21-33(22-24-35)32-15-10-9-11-16-32)43-18-14-20-45-48(43)38-17-12-13-19-44(38)55-45/h9-31H,1-8H3
• InChIKey: ASBXZBVRJVEELV-UHFFFAOYSA-N
• XLogP: 15.52
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.96
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-N-dibenzofuran-1-yl-14,14-dimethyl-N-(4-phenylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-amine?

The IUPAC name of 5,7-ditert-butyl-N-dibenzofuran-1-yl-14,14-dimethyl-N-(4-phenylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-amine (CID 176821663) is 5,7-ditert-butyl-N-dibenzofuran-1-yl-14,14-dimethyl-N-(4-phenylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-amine.

What is the SMILES notation for 5,7-ditert-butyl-N-dibenzofuran-1-yl-14,14-dimethyl-N-(4-phenylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-amine?

The canonical SMILES for 5,7-ditert-butyl-N-dibenzofuran-1-yl-14,14-dimethyl-N-(4-phenylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-amine is CC(C)(C)c1cc(C(C)(C)C)c2oc3ccc4c(c3c2c1)-c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cccc3oc5ccccc5c23)cc1C4(C)C.

What is the InChIKey of 5,7-ditert-butyl-N-dibenzofuran-1-yl-14,14-dimethyl-N-(4-phenylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-amine?

The InChIKey is ASBXZBVRJVEELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H47NO2/c1-51(2,3)34-29-39-49-46(56-50(39)42(30-34)52(4,5)6)28-27-40-47(49)37-26-25-36(31-41(37)53(40,7)8)54(35-23-21-33(22-24-35)32-15-10-9-11-16-32)43-18-14-20-45-48(43)38-17-12-13-19-44(38)55-45/h9-31H,1-8H3.

What are the key properties of 5,7-ditert-butyl-N-dibenzofuran-1-yl-14,14-dimethyl-N-(4-phenylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-amine?

5,7-ditert-butyl-N-dibenzofuran-1-yl-14,14-dimethyl-N-(4-phenylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-amine has a molecular weight of 729.96 g/mol, XLogP of 15.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-ditert-butyl-N-dibenzofuran-1-yl-14,14-dimethyl-N-(4-phenylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-amine is sourced from PubChem (CID 176821663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).