N-dibenzothiophen-1-yl-N,6,15,21,30-pentakis-phenyl-6,15,21,30-tetraza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine

C72H46BN5S — CID 155625347

About N-dibenzothiophen-1-yl-N,6,15,21,30-pentakis-phenyl-6,15,21,30-tetraza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine

N-dibenzothiophen-1-yl-N,6,15,21,30-pentakis-phenyl-6,15,21,30-tetraza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine (PubChem CID 155625347) has the molecular formula C72H46BN5S and a molecular weight of 1024.07 g/mol. Its IUPAC name is N-dibenzothiophen-1-yl-N,6,15,21,30-pentakis-phenyl-6,15,21,30-tetraza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine.

Molecular Properties

• Compound Name: N-dibenzothiophen-1-yl-N,6,15,21,30-pentakis-phenyl-6,15,21,30-tetraza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine
• PubChem CID: 155625347
• Molecular Formula: C72H46BN5S
• Molecular Weight: 1024.07 g/mol
• Exact Mass: 1023.36
• IUPAC Name: N-dibenzothiophen-1-yl-N,6,15,21,30-pentakis-phenyl-6,15,21,30-tetraza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine
• SMILES: c1ccc(N(c2cc3c4c(c2)N(c2ccccc2)c2c(ccc5c2c2ccccc2n5-c2ccccc2)B4c2ccc4c(c2N3c2ccccc2)c2ccccc2n4-c2ccccc2)c2cccc3sc4ccccc4c23)cc1
• InChI: InChI=1S/C72H46BN5S/c1-6-23-47(24-7-1)74(60-38-22-40-66-67(60)55-35-18-21-39-65(55)79-66)52-45-63-70-64(46-52)78(51-31-14-5-15-32-51)72-57(42-44-62-69(72)54-34-17-20-37-59(54)76(62)49-27-10-3-11-28-49)73(70)56-41-43-61-68(71(56)77(63)50-29-12-4-13-30-50)53-33-16-19-36-58(53)75(61)48-25-8-2-9-26-48/h1-46H
• InChIKey: PJVJCARTBKXEPH-UHFFFAOYSA-N
• XLogP: 17.80
• TPSA: 19.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1024.07
LogP ≤ 5	17.80
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 N-dibenzothiophen-1-yl-N,6,15,21,30-pentakis-phenyl-6,15,21,30-tetraza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine?

The IUPAC name of N-dibenzothiophen-1-yl-N,6,15,21,30-pentakis-phenyl-6,15,21,30-tetraza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine (CID 155625347) is N-dibenzothiophen-1-yl-N,6,15,21,30-pentakis-phenyl-6,15,21,30-tetraza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine.

What is the SMILES notation for N-dibenzothiophen-1-yl-N,6,15,21,30-pentakis-phenyl-6,15,21,30-tetraza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine?

The canonical SMILES for N-dibenzothiophen-1-yl-N,6,15,21,30-pentakis-phenyl-6,15,21,30-tetraza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine is c1ccc(N(c2cc3c4c(c2)N(c2ccccc2)c2c(ccc5c2c2ccccc2n5-c2ccccc2)B4c2ccc4c(c2N3c2ccccc2)c2ccccc2n4-c2ccccc2)c2cccc3sc4ccccc4c23)cc1.

What is the InChIKey of N-dibenzothiophen-1-yl-N,6,15,21,30-pentakis-phenyl-6,15,21,30-tetraza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine?

The InChIKey is PJVJCARTBKXEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46BN5S/c1-6-23-47(24-7-1)74(60-38-22-40-66-67(60)55-35-18-21-39-65(55)79-66)52-45-63-70-64(46-52)78(51-31-14-5-15-32-51)72-57(42-44-62-69(72)54-34-17-20-37-59(54)76(62)49-27-10-3-11-28-49)73(70)56-41-43-61-68(71(56)77(63)50-29-12-4-13-30-50)53-33-16-19-36-58(53)75(61)48-25-8-2-9-26-48/h1-46H.

What are the key properties of N-dibenzothiophen-1-yl-N,6,15,21,30-pentakis-phenyl-6,15,21,30-tetraza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine?

N-dibenzothiophen-1-yl-N,6,15,21,30-pentakis-phenyl-6,15,21,30-tetraza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine has a molecular weight of 1024.07 g/mol, XLogP of 17.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzothiophen-1-yl-N,6,15,21,30-pentakis-phenyl-6,15,21,30-tetraza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine is sourced from PubChem (CID 155625347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).