15,21-bis[2,6-bis(3-phenylphenyl)phenyl]-18-phenyl-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),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene

C96H61BN2O2 — CID 168831494

About 15,21-bis[2,6-bis(3-phenylphenyl)phenyl]-18-phenyl-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),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene

15,21-bis[2,6-bis(3-phenylphenyl)phenyl]-18-phenyl-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),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene (PubChem CID 168831494) has the molecular formula C96H61BN2O2 and a molecular weight of 1285.37 g/mol. Its IUPAC name is 15,21-bis[2,6-bis(3-phenylphenyl)phenyl]-18-phenyl-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),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene.

Molecular Properties

• Compound Name: 15,21-bis[2,6-bis(3-phenylphenyl)phenyl]-18-phenyl-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),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene
• PubChem CID: 168831494
• Molecular Formula: C96H61BN2O2
• Molecular Weight: 1285.37 g/mol
• Exact Mass: 1284.48
• IUPAC Name: 15,21-bis[2,6-bis(3-phenylphenyl)phenyl]-18-phenyl-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),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene
• SMILES: c1ccc(-c2cccc(-c3cccc(-c4cccc(-c5ccccc5)c4)c3N3c4cc5c(cc4B4c6cc7oc8ccccc8c7cc6N(c6c(-c7cccc(-c8ccccc8)c7)cccc6-c6cccc(-c7ccccc7)c6)c6cc(-c7ccccc7)cc3c64)oc3ccccc35)c2)cc1
• InChI: InChI=1S/C96H61BN2O2/c1-6-26-62(27-7-1)67-36-20-40-71(52-67)76-46-24-47-77(72-41-21-37-68(53-72)63-28-8-2-9-29-63)95(76)98-86-58-82-80-44-16-18-50-90(80)100-92(82)60-84(86)97-85-61-93-83(81-45-17-19-51-91(81)101-93)59-87(85)99(89-57-75(56-88(98)94(89)97)66-34-14-5-15-35-66)96-78(73-42-22-38-69(54-73)64-30-10-3-11-31-64)48-25-49-79(96)74-43-23-39-70(55-74)65-32-12-4-13-33-65/h1-61H
• InChIKey: SNFZVTJZVUSMNU-UHFFFAOYSA-N
• XLogP: 24.57
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1285.37
LogP ≤ 5	24.57
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[2,6-bis(3-phenylphenyl)phenyl]-18-phenyl-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),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene?

The IUPAC name of 15,21-bis[2,6-bis(3-phenylphenyl)phenyl]-18-phenyl-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),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene (CID 168831494) is 15,21-bis[2,6-bis(3-phenylphenyl)phenyl]-18-phenyl-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),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene.

What is the SMILES notation for 15,21-bis[2,6-bis(3-phenylphenyl)phenyl]-18-phenyl-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),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene?

The canonical SMILES for 15,21-bis[2,6-bis(3-phenylphenyl)phenyl]-18-phenyl-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),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene is c1ccc(-c2cccc(-c3cccc(-c4cccc(-c5ccccc5)c4)c3N3c4cc5c(cc4B4c6cc7oc8ccccc8c7cc6N(c6c(-c7cccc(-c8ccccc8)c7)cccc6-c6cccc(-c7ccccc7)c6)c6cc(-c7ccccc7)cc3c64)oc3ccccc35)c2)cc1.

What is the InChIKey of 15,21-bis[2,6-bis(3-phenylphenyl)phenyl]-18-phenyl-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),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene?

The InChIKey is SNFZVTJZVUSMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H61BN2O2/c1-6-26-62(27-7-1)67-36-20-40-71(52-67)76-46-24-47-77(72-41-21-37-68(53-72)63-28-8-2-9-29-63)95(76)98-86-58-82-80-44-16-18-50-90(80)100-92(82)60-84(86)97-85-61-93-83(81-45-17-19-51-91(81)101-93)59-87(85)99(89-57-75(56-88(98)94(89)97)66-34-14-5-15-35-66)96-78(73-42-22-38-69(54-73)64-30-10-3-11-31-64)48-25-49-79(96)74-43-23-39-70(55-74)65-32-12-4-13-33-65/h1-61H.

What are the key properties of 15,21-bis[2,6-bis(3-phenylphenyl)phenyl]-18-phenyl-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),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene?

15,21-bis[2,6-bis(3-phenylphenyl)phenyl]-18-phenyl-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),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene has a molecular weight of 1285.37 g/mol, XLogP of 24.57, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15,21-bis[2,6-bis(3-phenylphenyl)phenyl]-18-phenyl-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),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene is sourced from PubChem (CID 168831494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).