15-N-[2-(4-tert-butylphenyl)phenyl]-18,22-bis(2,6-diphenylphenyl)-15-N,25-N,25-N,28-tetraphenyl-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

C106H77B2N5S — CID 164937914

About 15-N-[2-(4-tert-butylphenyl)phenyl]-18,22-bis(2,6-diphenylphenyl)-15-N,25-N,25-N,28-tetraphenyl-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

15-N-[2-(4-tert-butylphenyl)phenyl]-18,22-bis(2,6-diphenylphenyl)-15-N,25-N,25-N,28-tetraphenyl-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 164937914) has the molecular formula C106H77B2N5S and a molecular weight of 1474.51 g/mol. Its IUPAC name is 15-N-[2-(4-tert-butylphenyl)phenyl]-18,22-bis(2,6-diphenylphenyl)-15-N,25-N,25-N,28-tetraphenyl-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: 15-N-[2-(4-tert-butylphenyl)phenyl]-18,22-bis(2,6-diphenylphenyl)-15-N,25-N,25-N,28-tetraphenyl-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: 164937914
• Molecular Formula: C106H77B2N5S
• Molecular Weight: 1474.51 g/mol
• Exact Mass: 1473.61
• IUPAC Name: 15-N-[2-(4-tert-butylphenyl)phenyl]-18,22-bis(2,6-diphenylphenyl)-15-N,25-N,25-N,28-tetraphenyl-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: CC(C)(C)c1ccc(-c2ccccc2N(c2ccccc2)c2cc3c4c(c2)N(c2c(-c5ccccc5)cccc2-c2ccccc2)c2cc5c(cc2B4c2ccccc2S3)B2c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2c(-c3ccccc3)cccc2-c2ccccc2)cc1
• InChI: InChI=1S/C106H77B2N5S/c1-106(2,3)77-64-62-76(63-65-77)84-52-28-31-59-93(84)110(80-48-24-10-25-49-80)83-68-99-103-101(69-83)114-100-61-33-30-58-90(100)108(103)92-70-91-95(71-96(92)113(99)105-87(74-40-16-6-17-41-74)55-35-56-88(105)75-42-18-7-19-43-75)112(104-85(72-36-12-4-13-37-72)53-34-54-86(104)73-38-14-5-15-39-73)98-67-82(109(78-44-20-8-21-45-78)79-46-22-9-23-47-79)66-97-102(98)107(91)89-57-29-32-60-94(89)111(97)81-50-26-11-27-51-81/h4-71H,1-3H3
• InChIKey: JASMMNIQPSXCLR-UHFFFAOYSA-N
• XLogP: 25.11
• TPSA: 16.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1474.51
LogP ≤ 5	25.11
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-[2-(4-tert-butylphenyl)phenyl]-18,22-bis(2,6-diphenylphenyl)-15-N,25-N,25-N,28-tetraphenyl-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 15-N-[2-(4-tert-butylphenyl)phenyl]-18,22-bis(2,6-diphenylphenyl)-15-N,25-N,25-N,28-tetraphenyl-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 164937914) is 15-N-[2-(4-tert-butylphenyl)phenyl]-18,22-bis(2,6-diphenylphenyl)-15-N,25-N,25-N,28-tetraphenyl-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 15-N-[2-(4-tert-butylphenyl)phenyl]-18,22-bis(2,6-diphenylphenyl)-15-N,25-N,25-N,28-tetraphenyl-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 15-N-[2-(4-tert-butylphenyl)phenyl]-18,22-bis(2,6-diphenylphenyl)-15-N,25-N,25-N,28-tetraphenyl-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 CC(C)(C)c1ccc(-c2ccccc2N(c2ccccc2)c2cc3c4c(c2)N(c2c(-c5ccccc5)cccc2-c2ccccc2)c2cc5c(cc2B4c2ccccc2S3)B2c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2c(-c3ccccc3)cccc2-c2ccccc2)cc1.

What is the InChIKey of 15-N-[2-(4-tert-butylphenyl)phenyl]-18,22-bis(2,6-diphenylphenyl)-15-N,25-N,25-N,28-tetraphenyl-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 JASMMNIQPSXCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H77B2N5S/c1-106(2,3)77-64-62-76(63-65-77)84-52-28-31-59-93(84)110(80-48-24-10-25-49-80)83-68-99-103-101(69-83)114-100-61-33-30-58-90(100)108(103)92-70-91-95(71-96(92)113(99)105-87(74-40-16-6-17-41-74)55-35-56-88(105)75-42-18-7-19-43-75)112(104-85(72-36-12-4-13-37-72)53-34-54-86(104)73-38-14-5-15-39-73)98-67-82(109(78-44-20-8-21-45-78)79-46-22-9-23-47-79)66-97-102(98)107(91)89-57-29-32-60-94(89)111(97)81-50-26-11-27-51-81/h4-71H,1-3H3.

What are the key properties of 15-N-[2-(4-tert-butylphenyl)phenyl]-18,22-bis(2,6-diphenylphenyl)-15-N,25-N,25-N,28-tetraphenyl-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?

15-N-[2-(4-tert-butylphenyl)phenyl]-18,22-bis(2,6-diphenylphenyl)-15-N,25-N,25-N,28-tetraphenyl-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 1474.51 g/mol, XLogP of 25.11, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-N-[2-(4-tert-butylphenyl)phenyl]-18,22-bis(2,6-diphenylphenyl)-15-N,25-N,25-N,28-tetraphenyl-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 164937914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).