17-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,10,24,30-tetraphenyl-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene

C69H42BN5O2 — CID 169047635

About 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,10,24,30-tetraphenyl-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene

17-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,10,24,30-tetraphenyl-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene (PubChem CID 169047635) has the molecular formula C69H42BN5O2 and a molecular weight of 983.94 g/mol. Its IUPAC name is 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,10,24,30-tetraphenyl-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene.

Molecular Properties

• Compound Name: 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,10,24,30-tetraphenyl-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene
• PubChem CID: 169047635
• Molecular Formula: C69H42BN5O2
• Molecular Weight: 983.94 g/mol
• Exact Mass: 983.34
• IUPAC Name: 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,10,24,30-tetraphenyl-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene
• SMILES: c1ccc(-c2ccc3c(c2)Oc2cc(-c4ccccc4)cc4c2N3c2cc(-c3nc(-c5ccccc5)nc(-c5ccccc5)n3)cc3c2B4c2cc(-c4ccccc4)cc4c2N3c2ccc(-c3ccccc3)cc2O4)cc1
• InChI: InChI=1S/C69H42BN5O2/c1-7-19-43(20-8-1)49-31-33-56-60(39-49)76-62-41-51(45-23-11-3-12-24-45)35-54-65(62)74(56)58-37-53(69-72-67(47-27-15-5-16-28-47)71-68(73-69)48-29-17-6-18-30-48)38-59-64(58)70(54)55-36-52(46-25-13-4-14-26-46)42-63-66(55)75(59)57-34-32-50(40-61(57)77-63)44-21-9-2-10-22-44/h1-42H
• InChIKey: LADXJWAZKWOVOD-UHFFFAOYSA-N
• XLogP: 15.83
• TPSA: 63.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.94
LogP ≤ 5	15.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,10,24,30-tetraphenyl-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene?

The IUPAC name of 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,10,24,30-tetraphenyl-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene (CID 169047635) is 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,10,24,30-tetraphenyl-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene.

What is the SMILES notation for 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,10,24,30-tetraphenyl-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene?

The canonical SMILES for 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,10,24,30-tetraphenyl-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene is c1ccc(-c2ccc3c(c2)Oc2cc(-c4ccccc4)cc4c2N3c2cc(-c3nc(-c5ccccc5)nc(-c5ccccc5)n3)cc3c2B4c2cc(-c4ccccc4)cc4c2N3c2ccc(-c3ccccc3)cc2O4)cc1.

What is the InChIKey of 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,10,24,30-tetraphenyl-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene?

The InChIKey is LADXJWAZKWOVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H42BN5O2/c1-7-19-43(20-8-1)49-31-33-56-60(39-49)76-62-41-51(45-23-11-3-12-24-45)35-54-65(62)74(56)58-37-53(69-72-67(47-27-15-5-16-28-47)71-68(73-69)48-29-17-6-18-30-48)38-59-64(58)70(54)55-36-52(46-25-13-4-14-26-46)42-63-66(55)75(59)57-34-32-50(40-61(57)77-63)44-21-9-2-10-22-44/h1-42H.

What are the key properties of 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,10,24,30-tetraphenyl-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene?

17-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,10,24,30-tetraphenyl-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene has a molecular weight of 983.94 g/mol, XLogP of 15.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,10,24,30-tetraphenyl-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene is sourced from PubChem (CID 169047635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).