15-N,15-N,25-N,25-N-tetrakis(2-methylphenyl)-12,28-diphenyl-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

C70H52B2N4S2 — CID 164786746

About 15-N,15-N,25-N,25-N-tetrakis(2-methylphenyl)-12,28-diphenyl-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,25-N-tetrakis(2-methylphenyl)-12,28-diphenyl-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 164786746) has the molecular formula C70H52B2N4S2 and a molecular weight of 1034.97 g/mol. Its IUPAC name is 15-N,15-N,25-N,25-N-tetrakis(2-methylphenyl)-12,28-diphenyl-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,25-N-tetrakis(2-methylphenyl)-12,28-diphenyl-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: 164786746
• Molecular Formula: C70H52B2N4S2
• Molecular Weight: 1034.97 g/mol
• Exact Mass: 1034.38
• IUPAC Name: 15-N,15-N,25-N,25-N-tetrakis(2-methylphenyl)-12,28-diphenyl-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: Cc1ccccc1N(c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1cc3c(cc1S2)Sc1cc(N(c2ccccc2C)c2ccccc2C)cc2c1B3c1ccccc1N2c1ccccc1)c1ccccc1C
• InChI: InChI=1S/C70H52B2N4S2/c1-45-23-11-17-33-57(45)75(58-34-18-12-24-46(58)2)51-39-63-69-67(41-51)77-65-44-66-56(43-55(65)71(69)53-31-15-21-37-61(53)73(63)49-27-7-5-8-28-49)72-54-32-16-22-38-62(54)74(50-29-9-6-10-30-50)64-40-52(42-68(78-66)70(64)72)76(59-35-19-13-25-47(59)3)60-36-20-14-26-48(60)4/h5-44H,1-4H3
• InChIKey: ULRCUIVUXSHXRE-UHFFFAOYSA-N
• XLogP: 15.39
• TPSA: 12.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.97
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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,25-N-tetrakis(2-methylphenyl)-12,28-diphenyl-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,25-N-tetrakis(2-methylphenyl)-12,28-diphenyl-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 164786746) is 15-N,15-N,25-N,25-N-tetrakis(2-methylphenyl)-12,28-diphenyl-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,25-N-tetrakis(2-methylphenyl)-12,28-diphenyl-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,25-N-tetrakis(2-methylphenyl)-12,28-diphenyl-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 Cc1ccccc1N(c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1cc3c(cc1S2)Sc1cc(N(c2ccccc2C)c2ccccc2C)cc2c1B3c1ccccc1N2c1ccccc1)c1ccccc1C.

What is the InChIKey of 15-N,15-N,25-N,25-N-tetrakis(2-methylphenyl)-12,28-diphenyl-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 ULRCUIVUXSHXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H52B2N4S2/c1-45-23-11-17-33-57(45)75(58-34-18-12-24-46(58)2)51-39-63-69-67(41-51)77-65-44-66-56(43-55(65)71(69)53-31-15-21-37-61(53)73(63)49-27-7-5-8-28-49)72-54-32-16-22-38-62(54)74(50-29-9-6-10-30-50)64-40-52(42-68(78-66)70(64)72)76(59-35-19-13-25-47(59)3)60-36-20-14-26-48(60)4/h5-44H,1-4H3.

What are the key properties of 15-N,15-N,25-N,25-N-tetrakis(2-methylphenyl)-12,28-diphenyl-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,25-N-tetrakis(2-methylphenyl)-12,28-diphenyl-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 1034.97 g/mol, XLogP of 15.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-N,15-N,25-N,25-N-tetrakis(2-methylphenyl)-12,28-diphenyl-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 164786746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).