N,N,8,8,30,30-hexakis-phenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine

C72H46BN3 — CID 164771100

About N,N,8,8,30,30-hexakis-phenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine

N,N,8,8,30,30-hexakis-phenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine (PubChem CID 164771100) has the molecular formula C72H46BN3 and a molecular weight of 963.99 g/mol. Its IUPAC name is N,N,8,8,30,30-hexakis-phenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine.

Molecular Properties

• Compound Name: N,N,8,8,30,30-hexakis-phenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine
• PubChem CID: 164771100
• Molecular Formula: C72H46BN3
• Molecular Weight: 963.99 g/mol
• Exact Mass: 963.38
• IUPAC Name: N,N,8,8,30,30-hexakis-phenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5c(c6cccc(c62)B4c2cccc4c6c(n-3c24)-c2ccccc2C6(c2ccccc2)c2ccccc2)C(c2ccccc2)(c2ccccc2)c2ccccc2-5)cc1
• InChI: InChI=1S/C72H46BN3/c1-7-25-47(26-8-1)71(48-27-9-2-10-28-48)58-41-21-19-37-54(58)69-64(71)56-39-23-43-60-67(56)75(69)62-45-53(74(51-33-15-5-16-34-51)52-35-17-6-18-36-52)46-63-66(62)73(60)61-44-24-40-57-65-70(76(63)68(57)61)55-38-20-22-42-59(55)72(65,49-29-11-3-12-30-49)50-31-13-4-14-32-50/h1-46H
• InChIKey: GGWARDMHXYGTEM-UHFFFAOYSA-N
• XLogP: 14.91
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.99
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N,8,8,30,30-hexakis-phenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine?

The IUPAC name of N,N,8,8,30,30-hexakis-phenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine (CID 164771100) is N,N,8,8,30,30-hexakis-phenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine.

What is the SMILES notation for N,N,8,8,30,30-hexakis-phenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine?

The canonical SMILES for N,N,8,8,30,30-hexakis-phenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5c(c6cccc(c62)B4c2cccc4c6c(n-3c24)-c2ccccc2C6(c2ccccc2)c2ccccc2)C(c2ccccc2)(c2ccccc2)c2ccccc2-5)cc1.

What is the InChIKey of N,N,8,8,30,30-hexakis-phenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine?

The InChIKey is GGWARDMHXYGTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46BN3/c1-7-25-47(26-8-1)71(48-27-9-2-10-28-48)58-41-21-19-37-54(58)69-64(71)56-39-23-43-60-67(56)75(69)62-45-53(74(51-33-15-5-16-34-51)52-35-17-6-18-36-52)46-63-66(62)73(60)61-44-24-40-57-65-70(76(63)68(57)61)55-38-20-22-42-59(55)72(65,49-29-11-3-12-30-49)50-31-13-4-14-32-50/h1-46H.

What are the key properties of N,N,8,8,30,30-hexakis-phenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine?

N,N,8,8,30,30-hexakis-phenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine has a molecular weight of 963.99 g/mol, XLogP of 14.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,8,8,30,30-hexakis-phenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine is sourced from PubChem (CID 164771100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).