N-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-N-(4-phenylphenyl)-28-oxaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-4-amine

C66H41NO2 — CID 130464879

About N-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-N-(4-phenylphenyl)-28-oxaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-4-amine

N-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-N-(4-phenylphenyl)-28-oxaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-4-amine (PubChem CID 130464879) has the molecular formula C66H41NO2 and a molecular weight of 880.06 g/mol. Its IUPAC name is N-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-N-(4-phenylphenyl)-28-oxaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-4-amine.

Molecular Properties

• Compound Name: N-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-N-(4-phenylphenyl)-28-oxaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-4-amine
• PubChem CID: 130464879
• Molecular Formula: C66H41NO2
• Molecular Weight: 880.06 g/mol
• Exact Mass: 879.31
• IUPAC Name: N-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-N-(4-phenylphenyl)-28-oxaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-4-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc4c(c3)-c3ccccc3-c3ccccc3O4)c3ccc4c5ccccc5c5ccccc5c5ccccc5c5c(ccc6c7ccccc7oc65)c4c3)cc2)cc1
• InChI: InChI=1S/C66H41NO2/c1-2-16-42(17-3-1)43-30-32-44(33-31-43)67(46-35-39-64-61(41-46)53-24-9-8-22-51(53)55-25-12-14-28-62(55)68-64)45-34-36-54-50-21-7-5-19-48(50)47-18-4-6-20-49(47)52-23-10-11-27-57(52)65-58(60(54)40-45)37-38-59-56-26-13-15-29-63(56)69-66(59)65/h1-41H/b48-47-,52-49-,54-50-,60-58-,65-57+
• InChIKey: SCPJUBHEIBOMHG-BJCHAMLZSA-N
• XLogP: 19.05
• TPSA: 25.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.06
LogP ≤ 5	19.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-N-(4-phenylphenyl)-28-oxaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-4-amine?

The IUPAC name of N-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-N-(4-phenylphenyl)-28-oxaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-4-amine (CID 130464879) is N-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-N-(4-phenylphenyl)-28-oxaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-4-amine.

What is the SMILES notation for N-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-N-(4-phenylphenyl)-28-oxaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-4-amine?

The canonical SMILES for N-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-N-(4-phenylphenyl)-28-oxaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-4-amine is c1ccc(-c2ccc(N(c3ccc4c(c3)-c3ccccc3-c3ccccc3O4)c3ccc4c5ccccc5c5ccccc5c5ccccc5c5c(ccc6c7ccccc7oc65)c4c3)cc2)cc1.

What is the InChIKey of N-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-N-(4-phenylphenyl)-28-oxaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-4-amine?

The InChIKey is SCPJUBHEIBOMHG-BJCHAMLZSA-N. The full InChI is InChI=1S/C66H41NO2/c1-2-16-42(17-3-1)43-30-32-44(33-31-43)67(46-35-39-64-61(41-46)53-24-9-8-22-51(53)55-25-12-14-28-62(55)68-64)45-34-36-54-50-21-7-5-19-48(50)47-18-4-6-20-49(47)52-23-10-11-27-57(52)65-58(60(54)40-45)37-38-59-56-26-13-15-29-63(56)69-66(59)65/h1-41H/b48-47-,52-49-,54-50-,60-58-,65-57+.

What are the key properties of N-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-N-(4-phenylphenyl)-28-oxaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-4-amine?

N-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-N-(4-phenylphenyl)-28-oxaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-4-amine has a molecular weight of 880.06 g/mol, XLogP of 19.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-N-(4-phenylphenyl)-28-oxaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-4-amine is sourced from PubChem (CID 130464879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).