N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine

C66H41NOS — CID 130464871

About N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine

N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine (PubChem CID 130464871) has the molecular formula C66H41NOS and a molecular weight of 896.13 g/mol. Its IUPAC name is N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine.

Molecular Properties

• Compound Name: N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine
• PubChem CID: 130464871
• Molecular Formula: C66H41NOS
• Molecular Weight: 896.13 g/mol
• Exact Mass: 895.29
• IUPAC Name: N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc4c(c3)c3ccccc3c3ccccc3c3ccccc3c3cc5c(cc43)sc3ccccc35)c3cccc4c3Oc3ccccc3-c3ccccc3-4)cc2)cc1
• InChI: InChI=1S/C66H41NOS/c1-2-17-42(18-3-1)43-33-35-44(36-34-43)67(62-30-16-29-57-51-24-9-8-23-50(51)55-27-12-14-31-63(55)68-66(57)62)45-37-38-54-58(39-45)52-25-10-6-21-48(52)46-19-4-5-20-47(46)49-22-7-11-26-53(49)59-40-61-56-28-13-15-32-64(56)69-65(61)41-60(54)59/h1-41H/b48-46-,49-47-,58-52-,59-53-,60-54-
• InChIKey: MXFMNLZRAXDCJQ-TUSNQMQKSA-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-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine?

The IUPAC name of N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine (CID 130464871) is N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine.

What is the SMILES notation for N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine?

The canonical SMILES for N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine is c1ccc(-c2ccc(N(c3ccc4c(c3)c3ccccc3c3ccccc3c3ccccc3c3cc5c(cc43)sc3ccccc35)c3cccc4c3Oc3ccccc3-c3ccccc3-4)cc2)cc1.

What is the InChIKey of N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine?

The InChIKey is MXFMNLZRAXDCJQ-TUSNQMQKSA-N. The full InChI is InChI=1S/C66H41NOS/c1-2-17-42(18-3-1)43-33-35-44(36-34-43)67(62-30-16-29-57-51-24-9-8-23-50(51)55-27-12-14-31-63(55)68-66(57)62)45-37-38-54-58(39-45)52-25-10-6-21-48(52)46-19-4-5-20-47(46)49-22-7-11-26-53(49)59-40-61-56-28-13-15-32-64(56)69-65(61)41-60(54)59/h1-41H/b48-46-,49-47-,58-52-,59-53-,60-54-.

What are the key properties of N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine?

N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-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-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine is sourced from PubChem (CID 130464871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).