18-(2-dibenzothiophen-4-ylphenyl)-15-N,15-N,25-N-triphenyl-25-N,22,28-tris(2-phenylphenyl)-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

C102H67B2N5S2 — CID 164953793

About 18-(2-dibenzothiophen-4-ylphenyl)-15-N,15-N,25-N-triphenyl-25-N,22,28-tris(2-phenylphenyl)-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

18-(2-dibenzothiophen-4-ylphenyl)-15-N,15-N,25-N-triphenyl-25-N,22,28-tris(2-phenylphenyl)-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 164953793) has the molecular formula C102H67B2N5S2 and a molecular weight of 1448.45 g/mol. Its IUPAC name is 18-(2-dibenzothiophen-4-ylphenyl)-15-N,15-N,25-N-triphenyl-25-N,22,28-tris(2-phenylphenyl)-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 18-(2-dibenzothiophen-4-ylphenyl)-15-N,15-N,25-N-triphenyl-25-N,22,28-tris(2-phenylphenyl)-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 164953793
• Molecular Formula: C102H67B2N5S2
• Molecular Weight: 1448.45 g/mol
• Exact Mass: 1447.50
• IUPAC Name: 18-(2-dibenzothiophen-4-ylphenyl)-15-N,15-N,25-N-triphenyl-25-N,22,28-tris(2-phenylphenyl)-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• SMILES: c1ccc(-c2ccccc2N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2-c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2-c2ccccc2)B2c3ccccc3Sc3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2ccccc2-c2cccc3c2sc2ccccc23)cc1
• InChI: InChI=1S/C102H67B2N5S2/c1-7-34-68(35-8-1)76-46-19-26-55-87(76)106(73-44-17-6-18-45-73)74-62-94-100-95(63-74)108(89-57-28-21-48-78(89)70-38-11-3-12-39-70)92-67-93-86(66-85(92)103(100)83-53-24-30-59-91(83)107(94)88-56-27-20-47-77(88)69-36-9-2-10-37-69)104-84-54-25-32-61-98(84)110-99-65-75(105(71-40-13-4-14-41-71)72-42-15-5-16-43-72)64-96(101(99)104)109(93)90-58-29-22-49-79(90)81-51-33-52-82-80-50-23-31-60-97(80)111-102(81)82/h1-67H
• InChIKey: RVJFRKNDLUSYAC-UHFFFAOYSA-N
• XLogP: 24.51
• TPSA: 16.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1448.45
LogP ≤ 5	24.51
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 18-(2-dibenzothiophen-4-ylphenyl)-15-N,15-N,25-N-triphenyl-25-N,22,28-tris(2-phenylphenyl)-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 18-(2-dibenzothiophen-4-ylphenyl)-15-N,15-N,25-N-triphenyl-25-N,22,28-tris(2-phenylphenyl)-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 164953793) is 18-(2-dibenzothiophen-4-ylphenyl)-15-N,15-N,25-N-triphenyl-25-N,22,28-tris(2-phenylphenyl)-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 18-(2-dibenzothiophen-4-ylphenyl)-15-N,15-N,25-N-triphenyl-25-N,22,28-tris(2-phenylphenyl)-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 18-(2-dibenzothiophen-4-ylphenyl)-15-N,15-N,25-N-triphenyl-25-N,22,28-tris(2-phenylphenyl)-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is c1ccc(-c2ccccc2N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2-c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2-c2ccccc2)B2c3ccccc3Sc3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2ccccc2-c2cccc3c2sc2ccccc23)cc1.

What is the InChIKey of 18-(2-dibenzothiophen-4-ylphenyl)-15-N,15-N,25-N-triphenyl-25-N,22,28-tris(2-phenylphenyl)-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The InChIKey is RVJFRKNDLUSYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H67B2N5S2/c1-7-34-68(35-8-1)76-46-19-26-55-87(76)106(73-44-17-6-18-45-73)74-62-94-100-95(63-74)108(89-57-28-21-48-78(89)70-38-11-3-12-39-70)92-67-93-86(66-85(92)103(100)83-53-24-30-59-91(83)107(94)88-56-27-20-47-77(88)69-36-9-2-10-37-69)104-84-54-25-32-61-98(84)110-99-65-75(105(71-40-13-4-14-41-71)72-42-15-5-16-43-72)64-96(101(99)104)109(93)90-58-29-22-49-79(90)81-51-33-52-82-80-50-23-31-60-97(80)111-102(81)82/h1-67H.

What are the key properties of 18-(2-dibenzothiophen-4-ylphenyl)-15-N,15-N,25-N-triphenyl-25-N,22,28-tris(2-phenylphenyl)-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

18-(2-dibenzothiophen-4-ylphenyl)-15-N,15-N,25-N-triphenyl-25-N,22,28-tris(2-phenylphenyl)-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1448.45 g/mol, XLogP of 24.51, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(2-dibenzothiophen-4-ylphenyl)-15-N,15-N,25-N-triphenyl-25-N,22,28-tris(2-phenylphenyl)-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164953793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).