8-N,8-N,25-N,25-N-tetraphenyl-11,28-dioxa-5,22-dithia-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene-8,25-diamine

C53H33B2N3O2S2 — CID 163447171

About 8-N,8-N,25-N,25-N-tetraphenyl-11,28-dioxa-5,22-dithia-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene-8,25-diamine

8-N,8-N,25-N,25-N-tetraphenyl-11,28-dioxa-5,22-dithia-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene-8,25-diamine (PubChem CID 163447171) has the molecular formula C53H33B2N3O2S2 and a molecular weight of 829.62 g/mol. Its IUPAC name is 8-N,8-N,25-N,25-N-tetraphenyl-11,28-dioxa-5,22-dithia-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene-8,25-diamine.

Molecular Properties

• Compound Name: 8-N,8-N,25-N,25-N-tetraphenyl-11,28-dioxa-5,22-dithia-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene-8,25-diamine
• PubChem CID: 163447171
• Molecular Formula: C53H33B2N3O2S2
• Molecular Weight: 829.62 g/mol
• Exact Mass: 829.22
• IUPAC Name: 8-N,8-N,25-N,25-N-tetraphenyl-11,28-dioxa-5,22-dithia-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene-8,25-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)Sc2nc5c(cc2B4c2ccccc2O3)Sc2cc(N(c3ccccc3)c3ccccc3)cc3c2B5c2ccccc2O3)cc1
• InChI: InChI=1S/C53H33B2N3O2S2/c1-5-17-34(18-6-1)57(35-19-7-2-8-20-35)38-30-46-51-47(31-38)61-49-33-42-53(56-52(49)55(51)41-26-14-16-28-44(41)60-46)62-48-32-39(29-45-50(48)54(42)40-25-13-15-27-43(40)59-45)58(36-21-9-3-10-22-36)37-23-11-4-12-24-37/h1-33H
• InChIKey: QYKPGQIETKLCIS-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 37.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.62
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-N,8-N,25-N,25-N-tetraphenyl-11,28-dioxa-5,22-dithia-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene-8,25-diamine?

The IUPAC name of 8-N,8-N,25-N,25-N-tetraphenyl-11,28-dioxa-5,22-dithia-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene-8,25-diamine (CID 163447171) is 8-N,8-N,25-N,25-N-tetraphenyl-11,28-dioxa-5,22-dithia-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene-8,25-diamine.

What is the SMILES notation for 8-N,8-N,25-N,25-N-tetraphenyl-11,28-dioxa-5,22-dithia-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene-8,25-diamine?

The canonical SMILES for 8-N,8-N,25-N,25-N-tetraphenyl-11,28-dioxa-5,22-dithia-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene-8,25-diamine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)Sc2nc5c(cc2B4c2ccccc2O3)Sc2cc(N(c3ccccc3)c3ccccc3)cc3c2B5c2ccccc2O3)cc1.

What is the InChIKey of 8-N,8-N,25-N,25-N-tetraphenyl-11,28-dioxa-5,22-dithia-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene-8,25-diamine?

The InChIKey is QYKPGQIETKLCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33B2N3O2S2/c1-5-17-34(18-6-1)57(35-19-7-2-8-20-35)38-30-46-51-47(31-38)61-49-33-42-53(56-52(49)55(51)41-26-14-16-28-44(41)60-46)62-48-32-39(29-45-50(48)54(42)40-25-13-15-27-43(40)59-45)58(36-21-9-3-10-22-36)37-23-11-4-12-24-37/h1-33H.

What are the key properties of 8-N,8-N,25-N,25-N-tetraphenyl-11,28-dioxa-5,22-dithia-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene-8,25-diamine?

8-N,8-N,25-N,25-N-tetraphenyl-11,28-dioxa-5,22-dithia-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene-8,25-diamine has a molecular weight of 829.62 g/mol, XLogP of 10.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N,8-N,25-N,25-N-tetraphenyl-11,28-dioxa-5,22-dithia-3-aza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaene-8,25-diamine is sourced from PubChem (CID 163447171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).