15-N,15-N,28-triphenyl-25-N,18-bis(2-phenylphenyl)-25-N-(4-phenylphenyl)-12-oxa-22-thia-18,28-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

C86H58N4OS — CID 164833271

About 15-N,15-N,28-triphenyl-25-N,18-bis(2-phenylphenyl)-25-N-(4-phenylphenyl)-12-oxa-22-thia-18,28-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

15-N,15-N,28-triphenyl-25-N,18-bis(2-phenylphenyl)-25-N-(4-phenylphenyl)-12-oxa-22-thia-18,28-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 164833271) has the molecular formula C86H58N4OS and a molecular weight of 1195.50 g/mol. Its IUPAC name is 15-N,15-N,28-triphenyl-25-N,18-bis(2-phenylphenyl)-25-N-(4-phenylphenyl)-12-oxa-22-thia-18,28-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 15-N,15-N,28-triphenyl-25-N,18-bis(2-phenylphenyl)-25-N-(4-phenylphenyl)-12-oxa-22-thia-18,28-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 164833271
• Molecular Formula: C86H58N4OS
• Molecular Weight: 1195.50 g/mol
• Exact Mass: 1194.43
• IUPAC Name: 15-N,15-N,28-triphenyl-25-N,18-bis(2-phenylphenyl)-25-N-(4-phenylphenyl)-12-oxa-22-thia-18,28-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• SMILES: c1ccc(-c2ccc(N(c3cc4c5c(c3)N(c3ccccc3)c3ccccc3C5c3cc5c(cc3S4)N(c3ccccc3-c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc4c3C5c3ccccc3O4)c3ccccc3-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C86H58N4OS/c1-7-27-57(28-8-1)58-47-49-64(50-48-58)88(73-43-23-19-39-67(73)59-29-9-2-10-30-59)66-52-78-86-82(54-66)92-81-56-76-71(55-72(81)83(86)69-41-21-25-45-75(69)89(78)63-37-17-6-18-38-63)84-70-42-22-26-46-79(70)91-80-53-65(87(61-33-13-4-14-34-61)62-35-15-5-16-36-62)51-77(85(80)84)90(76)74-44-24-20-40-68(74)60-31-11-3-12-32-60/h1-56,83-84H
• InChIKey: DTJHNNOZTAZFEL-UHFFFAOYSA-N
• XLogP: 24.12
• TPSA: 22.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1195.50
LogP ≤ 5	24.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 15-N,15-N,28-triphenyl-25-N,18-bis(2-phenylphenyl)-25-N-(4-phenylphenyl)-12-oxa-22-thia-18,28-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 15-N,15-N,28-triphenyl-25-N,18-bis(2-phenylphenyl)-25-N-(4-phenylphenyl)-12-oxa-22-thia-18,28-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 164833271) is 15-N,15-N,28-triphenyl-25-N,18-bis(2-phenylphenyl)-25-N-(4-phenylphenyl)-12-oxa-22-thia-18,28-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 15-N,15-N,28-triphenyl-25-N,18-bis(2-phenylphenyl)-25-N-(4-phenylphenyl)-12-oxa-22-thia-18,28-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 15-N,15-N,28-triphenyl-25-N,18-bis(2-phenylphenyl)-25-N-(4-phenylphenyl)-12-oxa-22-thia-18,28-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is c1ccc(-c2ccc(N(c3cc4c5c(c3)N(c3ccccc3)c3ccccc3C5c3cc5c(cc3S4)N(c3ccccc3-c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc4c3C5c3ccccc3O4)c3ccccc3-c3ccccc3)cc2)cc1.

What is the InChIKey of 15-N,15-N,28-triphenyl-25-N,18-bis(2-phenylphenyl)-25-N-(4-phenylphenyl)-12-oxa-22-thia-18,28-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The InChIKey is DTJHNNOZTAZFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H58N4OS/c1-7-27-57(28-8-1)58-47-49-64(50-48-58)88(73-43-23-19-39-67(73)59-29-9-2-10-30-59)66-52-78-86-82(54-66)92-81-56-76-71(55-72(81)83(86)69-41-21-25-45-75(69)89(78)63-37-17-6-18-38-63)84-70-42-22-26-46-79(70)91-80-53-65(87(61-33-13-4-14-34-61)62-35-15-5-16-36-62)51-77(85(80)84)90(76)74-44-24-20-40-68(74)60-31-11-3-12-32-60/h1-56,83-84H.

What are the key properties of 15-N,15-N,28-triphenyl-25-N,18-bis(2-phenylphenyl)-25-N-(4-phenylphenyl)-12-oxa-22-thia-18,28-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

15-N,15-N,28-triphenyl-25-N,18-bis(2-phenylphenyl)-25-N-(4-phenylphenyl)-12-oxa-22-thia-18,28-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1195.50 g/mol, XLogP of 24.12, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-N,15-N,28-triphenyl-25-N,18-bis(2-phenylphenyl)-25-N-(4-phenylphenyl)-12-oxa-22-thia-18,28-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164833271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).