20-[(1R)-1,3-diphenylpropyl]-N,N-diphenyl-13-oxa-17-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-8-amine

C53H36N2OS — CID 164961885

About 20-[(1R)-1,3-diphenylpropyl]-N,N-diphenyl-13-oxa-17-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-8-amine

20-[(1R)-1,3-diphenylpropyl]-N,N-diphenyl-13-oxa-17-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-8-amine (PubChem CID 164961885) has the molecular formula C53H36N2OS and a molecular weight of 748.95 g/mol. Its IUPAC name is 20-[(1R)-1,3-diphenylpropyl]-N,N-diphenyl-13-oxa-17-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-8-amine.

Molecular Properties

• Compound Name: 20-[(1R)-1,3-diphenylpropyl]-N,N-diphenyl-13-oxa-17-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-8-amine
• PubChem CID: 164961885
• Molecular Formula: C53H36N2OS
• Molecular Weight: 748.95 g/mol
• Exact Mass: 748.25
• IUPAC Name: 20-[(1R)-1,3-diphenylpropyl]-N,N-diphenyl-13-oxa-17-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-8-amine
• SMILES: c1ccc(CC[C@H](c2ccccc2)c2ccc3c(c2)sc2c3c3cccc4c5c6cc7ccc(N(c8ccccc8)c8ccccc8)cc7cc6oc5n2c43)cc1
• InChI: InChI=1S/C53H36N2OS/c1-5-14-34(15-6-1)24-28-42(35-16-7-2-8-17-35)37-26-29-43-48(33-37)57-53-50(43)45-23-13-22-44-49-46-31-36-25-27-41(30-38(36)32-47(46)56-52(49)55(53)51(44)45)54(39-18-9-3-10-19-39)40-20-11-4-12-21-40/h1-23,25-27,29-33,42H,24,28H2/t42-/m1/s1
• InChIKey: BYHRMCURIDKLHO-HUESYALOSA-N
• XLogP: 15.19
• TPSA: 20.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.95
LogP ≤ 5	15.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 20-[(1R)-1,3-diphenylpropyl]-N,N-diphenyl-13-oxa-17-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-8-amine?

The IUPAC name of 20-[(1R)-1,3-diphenylpropyl]-N,N-diphenyl-13-oxa-17-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-8-amine (CID 164961885) is 20-[(1R)-1,3-diphenylpropyl]-N,N-diphenyl-13-oxa-17-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-8-amine.

What is the SMILES notation for 20-[(1R)-1,3-diphenylpropyl]-N,N-diphenyl-13-oxa-17-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-8-amine?

The canonical SMILES for 20-[(1R)-1,3-diphenylpropyl]-N,N-diphenyl-13-oxa-17-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-8-amine is c1ccc(CC[C@H](c2ccccc2)c2ccc3c(c2)sc2c3c3cccc4c5c6cc7ccc(N(c8ccccc8)c8ccccc8)cc7cc6oc5n2c43)cc1.

What is the InChIKey of 20-[(1R)-1,3-diphenylpropyl]-N,N-diphenyl-13-oxa-17-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-8-amine?

The InChIKey is BYHRMCURIDKLHO-HUESYALOSA-N. The full InChI is InChI=1S/C53H36N2OS/c1-5-14-34(15-6-1)24-28-42(35-16-7-2-8-17-35)37-26-29-43-48(33-37)57-53-50(43)45-23-13-22-44-49-46-31-36-25-27-41(30-38(36)32-47(46)56-52(49)55(53)51(44)45)54(39-18-9-3-10-19-39)40-20-11-4-12-21-40/h1-23,25-27,29-33,42H,24,28H2/t42-/m1/s1.

What are the key properties of 20-[(1R)-1,3-diphenylpropyl]-N,N-diphenyl-13-oxa-17-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-8-amine?

20-[(1R)-1,3-diphenylpropyl]-N,N-diphenyl-13-oxa-17-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-8-amine has a molecular weight of 748.95 g/mol, XLogP of 15.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[(1R)-1,3-diphenylpropyl]-N,N-diphenyl-13-oxa-17-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-8-amine is sourced from PubChem (CID 164961885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).