15,21-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(3,5-diphenylphenyl)-8,28-diphenyl-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6(11),7,9,13,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene

C100H85BN2O2 — CID 176828504

About 15,21-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(3,5-diphenylphenyl)-8,28-diphenyl-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6(11),7,9,13,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene

15,21-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(3,5-diphenylphenyl)-8,28-diphenyl-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6(11),7,9,13,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene (PubChem CID 176828504) has the molecular formula C100H85BN2O2 and a molecular weight of 1357.60 g/mol. Its IUPAC name is 15,21-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(3,5-diphenylphenyl)-8,28-diphenyl-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6(11),7,9,13,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene.

Molecular Properties

• Compound Name: 15,21-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(3,5-diphenylphenyl)-8,28-diphenyl-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6(11),7,9,13,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene
• PubChem CID: 176828504
• Molecular Formula: C100H85BN2O2
• Molecular Weight: 1357.60 g/mol
• Exact Mass: 1356.67
• IUPAC Name: 15,21-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(3,5-diphenylphenyl)-8,28-diphenyl-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6(11),7,9,13,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene
• SMILES: CC(C)(C)c1cc(-c2ccccc2N2c3cc4c(cc3B3c5cc6oc7cc(-c8ccccc8)ccc7c6cc5N(c5ccccc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5cc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)cc2c53)oc2cc(-c3ccccc3)ccc24)cc(C(C)(C)C)c1
• InChI: InChI=1S/C100H85BN2O2/c1-97(2,3)74-48-72(49-75(56-74)98(4,5)6)78-37-25-27-39-86(78)102-88-58-82-80-43-41-66(62-29-17-13-18-30-62)54-92(80)104-94(82)60-84(88)101-85-61-95-83(81-44-42-67(55-93(81)105-95)63-31-19-14-20-32-63)59-89(85)103(87-40-28-26-38-79(87)73-50-76(99(7,8)9)57-77(51-73)100(10,11)12)91-53-71(52-90(102)96(91)101)70-46-68(64-33-21-15-22-34-64)45-69(47-70)65-35-23-16-24-36-65/h13-61H,1-12H3
• InChIKey: VDGJTUDPPKIDGG-UHFFFAOYSA-N
• XLogP: 26.43
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1357.60
LogP ≤ 5	26.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15,21-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(3,5-diphenylphenyl)-8,28-diphenyl-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6(11),7,9,13,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene?

The IUPAC name of 15,21-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(3,5-diphenylphenyl)-8,28-diphenyl-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6(11),7,9,13,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene (CID 176828504) is 15,21-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(3,5-diphenylphenyl)-8,28-diphenyl-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6(11),7,9,13,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene.

What is the SMILES notation for 15,21-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(3,5-diphenylphenyl)-8,28-diphenyl-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6(11),7,9,13,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene?

The canonical SMILES for 15,21-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(3,5-diphenylphenyl)-8,28-diphenyl-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6(11),7,9,13,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene is CC(C)(C)c1cc(-c2ccccc2N2c3cc4c(cc3B3c5cc6oc7cc(-c8ccccc8)ccc7c6cc5N(c5ccccc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5cc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)cc2c53)oc2cc(-c3ccccc3)ccc24)cc(C(C)(C)C)c1.

What is the InChIKey of 15,21-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(3,5-diphenylphenyl)-8,28-diphenyl-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6(11),7,9,13,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene?

The InChIKey is VDGJTUDPPKIDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H85BN2O2/c1-97(2,3)74-48-72(49-75(56-74)98(4,5)6)78-37-25-27-39-86(78)102-88-58-82-80-43-41-66(62-29-17-13-18-30-62)54-92(80)104-94(82)60-84(88)101-85-61-95-83(81-44-42-67(55-93(81)105-95)63-31-19-14-20-32-63)59-89(85)103(87-40-28-26-38-79(87)73-50-76(99(7,8)9)57-77(51-73)100(10,11)12)91-53-71(52-90(102)96(91)101)70-46-68(64-33-21-15-22-34-64)45-69(47-70)65-35-23-16-24-36-65/h13-61H,1-12H3.

What are the key properties of 15,21-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(3,5-diphenylphenyl)-8,28-diphenyl-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6(11),7,9,13,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene?

15,21-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(3,5-diphenylphenyl)-8,28-diphenyl-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6(11),7,9,13,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene has a molecular weight of 1357.60 g/mol, XLogP of 26.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15,21-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(3,5-diphenylphenyl)-8,28-diphenyl-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6(11),7,9,13,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene is sourced from PubChem (CID 176828504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).