N-(4-phenylphenyl)-N-(28-thiaoctacyclo[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-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine

C66H41NOS — CID 130464772

About N-(4-phenylphenyl)-N-(28-thiaoctacyclo[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-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine

N-(4-phenylphenyl)-N-(28-thiaoctacyclo[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-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine (PubChem CID 130464772) has the molecular formula C66H41NOS and a molecular weight of 896.13 g/mol. Its IUPAC name is N-(4-phenylphenyl)-N-(28-thiaoctacyclo[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-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine.

Molecular Properties

• Compound Name: N-(4-phenylphenyl)-N-(28-thiaoctacyclo[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-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine
• PubChem CID: 130464772
• Molecular Formula: C66H41NOS
• Molecular Weight: 896.13 g/mol
• Exact Mass: 895.29
• IUPAC Name: N-(4-phenylphenyl)-N-(28-thiaoctacyclo[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-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc4c(c3)-c3ccccc3-c3ccccc3O4)c3ccc4c5ccccc5c5ccccc5c5ccccc5c5c(ccc6c7ccccc7sc65)c4c3)cc2)cc1
• InChI: InChI=1S/C66H41NOS/c1-2-16-42(17-3-1)43-30-32-44(33-31-43)67(46-35-39-63-61(41-46)53-24-9-8-22-51(53)55-25-12-14-28-62(55)68-63)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)37-38-59-56-26-13-15-29-64(56)69-66(59)65/h1-41H/b48-47-,52-49-,54-50-,60-58-,65-57+
• InChIKey: QZDAVYMGYOBQLI-BJCHAMLZSA-N
• XLogP: 19.52
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.13
LogP ≤ 5	19.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylphenyl)-N-(28-thiaoctacyclo[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-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine?

The IUPAC name of N-(4-phenylphenyl)-N-(28-thiaoctacyclo[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-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine (CID 130464772) is N-(4-phenylphenyl)-N-(28-thiaoctacyclo[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-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine.

What is the SMILES notation for N-(4-phenylphenyl)-N-(28-thiaoctacyclo[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-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine?

The canonical SMILES for N-(4-phenylphenyl)-N-(28-thiaoctacyclo[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-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine is c1ccc(-c2ccc(N(c3ccc4c(c3)-c3ccccc3-c3ccccc3O4)c3ccc4c5ccccc5c5ccccc5c5ccccc5c5c(ccc6c7ccccc7sc65)c4c3)cc2)cc1.

What is the InChIKey of N-(4-phenylphenyl)-N-(28-thiaoctacyclo[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-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine?

The InChIKey is QZDAVYMGYOBQLI-BJCHAMLZSA-N. The full InChI is InChI=1S/C66H41NOS/c1-2-16-42(17-3-1)43-30-32-44(33-31-43)67(46-35-39-63-61(41-46)53-24-9-8-22-51(53)55-25-12-14-28-62(55)68-63)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)37-38-59-56-26-13-15-29-64(56)69-66(59)65/h1-41H/b48-47-,52-49-,54-50-,60-58-,65-57+.

What are the key properties of N-(4-phenylphenyl)-N-(28-thiaoctacyclo[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-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine?

N-(4-phenylphenyl)-N-(28-thiaoctacyclo[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-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine has a molecular weight of 896.13 g/mol, XLogP of 19.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-phenylphenyl)-N-(28-thiaoctacyclo[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-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine is sourced from PubChem (CID 130464772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).