15-(4-tert-butylphenyl)-21-(4-butylphenyl)-N-phenyl-N-(2-phenylphenyl)-6,30-dioxa-15,21-diaza-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

C68H54BN3O2 — CID 163751528

About 15-(4-tert-butylphenyl)-21-(4-butylphenyl)-N-phenyl-N-(2-phenylphenyl)-6,30-dioxa-15,21-diaza-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

15-(4-tert-butylphenyl)-21-(4-butylphenyl)-N-phenyl-N-(2-phenylphenyl)-6,30-dioxa-15,21-diaza-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 163751528) has the molecular formula C68H54BN3O2 and a molecular weight of 956.01 g/mol. Its IUPAC name is 15-(4-tert-butylphenyl)-21-(4-butylphenyl)-N-phenyl-N-(2-phenylphenyl)-6,30-dioxa-15,21-diaza-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: 15-(4-tert-butylphenyl)-21-(4-butylphenyl)-N-phenyl-N-(2-phenylphenyl)-6,30-dioxa-15,21-diaza-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: 163751528
• Molecular Formula: C68H54BN3O2
• Molecular Weight: 956.01 g/mol
• Exact Mass: 955.43
• IUPAC Name: 15-(4-tert-butylphenyl)-21-(4-butylphenyl)-N-phenyl-N-(2-phenylphenyl)-6,30-dioxa-15,21-diaza-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: CCCCc1ccc(N2c3cc(N(c4ccccc4)c4ccccc4-c4ccccc4)cc4c3B(c3ccc5oc6ccccc6c5c32)c2ccc3oc5ccccc5c3c2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C68H54BN3O2/c1-5-6-19-44-30-34-48(35-31-44)71-57-42-50(70(47-22-11-8-12-23-47)56-27-16-13-24-51(56)45-20-9-7-10-21-45)43-58-65(57)69(54-38-40-61-63(66(54)71)52-25-14-17-28-59(52)73-61)55-39-41-62-64(53-26-15-18-29-60(53)74-62)67(55)72(58)49-36-32-46(33-37-49)68(2,3)4/h7-18,20-43H,5-6,19H2,1-4H3
• InChIKey: LQJSWELTOLMESM-UHFFFAOYSA-N
• XLogP: 17.34
• TPSA: 36.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.01
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-(4-tert-butylphenyl)-21-(4-butylphenyl)-N-phenyl-N-(2-phenylphenyl)-6,30-dioxa-15,21-diaza-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 15-(4-tert-butylphenyl)-21-(4-butylphenyl)-N-phenyl-N-(2-phenylphenyl)-6,30-dioxa-15,21-diaza-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 163751528) is 15-(4-tert-butylphenyl)-21-(4-butylphenyl)-N-phenyl-N-(2-phenylphenyl)-6,30-dioxa-15,21-diaza-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 15-(4-tert-butylphenyl)-21-(4-butylphenyl)-N-phenyl-N-(2-phenylphenyl)-6,30-dioxa-15,21-diaza-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 15-(4-tert-butylphenyl)-21-(4-butylphenyl)-N-phenyl-N-(2-phenylphenyl)-6,30-dioxa-15,21-diaza-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 CCCCc1ccc(N2c3cc(N(c4ccccc4)c4ccccc4-c4ccccc4)cc4c3B(c3ccc5oc6ccccc6c5c32)c2ccc3oc5ccccc5c3c2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 15-(4-tert-butylphenyl)-21-(4-butylphenyl)-N-phenyl-N-(2-phenylphenyl)-6,30-dioxa-15,21-diaza-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 LQJSWELTOLMESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H54BN3O2/c1-5-6-19-44-30-34-48(35-31-44)71-57-42-50(70(47-22-11-8-12-23-47)56-27-16-13-24-51(56)45-20-9-7-10-21-45)43-58-65(57)69(54-38-40-61-63(66(54)71)52-25-14-17-28-59(52)73-61)55-39-41-62-64(53-26-15-18-29-60(53)74-62)67(55)72(58)49-36-32-46(33-37-49)68(2,3)4/h7-18,20-43H,5-6,19H2,1-4H3.

What are the key properties of 15-(4-tert-butylphenyl)-21-(4-butylphenyl)-N-phenyl-N-(2-phenylphenyl)-6,30-dioxa-15,21-diaza-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?

15-(4-tert-butylphenyl)-21-(4-butylphenyl)-N-phenyl-N-(2-phenylphenyl)-6,30-dioxa-15,21-diaza-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 956.01 g/mol, XLogP of 17.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-tert-butylphenyl)-21-(4-butylphenyl)-N-phenyl-N-(2-phenylphenyl)-6,30-dioxa-15,21-diaza-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 163751528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).