15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(2-pyridin-2-ylphenyl)-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

C76H50B2N6S2 — CID 166011291

About 15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(2-pyridin-2-ylphenyl)-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(2-pyridin-2-ylphenyl)-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 166011291) has the molecular formula C76H50B2N6S2 and a molecular weight of 1133.04 g/mol. Its IUPAC name is 15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(2-pyridin-2-ylphenyl)-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(2-pyridin-2-ylphenyl)-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 166011291
• Molecular Formula: C76H50B2N6S2
• Molecular Weight: 1133.04 g/mol
• Exact Mass: 1132.37
• IUPAC Name: 15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(2-pyridin-2-ylphenyl)-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2cc4c(cc2S3)Sc2cc(N(c3ccccc3)c3ccccc3-c3ccccn3)cc3c2B4c2ccccc2N3c2ccccc2-c2ccccn2)cc1
• InChI: InChI=1S/C76H50B2N6S2/c1-5-25-51(26-6-1)81(52-27-7-2-8-28-52)55-45-69-75-73(47-55)85-71-50-72-62(49-61(71)77(75)59-35-15-19-41-67(59)83(69)54-31-11-4-12-32-54)78-60-36-16-20-42-68(60)84(66-40-18-14-34-58(66)64-38-22-24-44-80-64)70-46-56(48-74(86-72)76(70)78)82(53-29-9-3-10-30-53)65-39-17-13-33-57(65)63-37-21-23-43-79-63/h1-50H
• InChIKey: LEPVMCJNOSIXIW-UHFFFAOYSA-N
• XLogP: 16.28
• TPSA: 38.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1133.04
LogP ≤ 5	16.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(2-pyridin-2-ylphenyl)-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(2-pyridin-2-ylphenyl)-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 166011291) is 15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(2-pyridin-2-ylphenyl)-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(2-pyridin-2-ylphenyl)-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(2-pyridin-2-ylphenyl)-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2cc4c(cc2S3)Sc2cc(N(c3ccccc3)c3ccccc3-c3ccccn3)cc3c2B4c2ccccc2N3c2ccccc2-c2ccccn2)cc1.

What is the InChIKey of 15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(2-pyridin-2-ylphenyl)-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The InChIKey is LEPVMCJNOSIXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H50B2N6S2/c1-5-25-51(26-6-1)81(52-27-7-2-8-28-52)55-45-69-75-73(47-55)85-71-50-72-62(49-61(71)77(75)59-35-15-19-41-67(59)83(69)54-31-11-4-12-32-54)78-60-36-16-20-42-68(60)84(66-40-18-14-34-58(66)64-38-22-24-44-80-64)70-46-56(48-74(86-72)76(70)78)82(53-29-9-3-10-30-53)65-39-17-13-33-57(65)63-37-21-23-43-79-63/h1-50H.

What are the key properties of 15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(2-pyridin-2-ylphenyl)-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(2-pyridin-2-ylphenyl)-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1133.04 g/mol, XLogP of 16.28, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(2-pyridin-2-ylphenyl)-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 166011291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).