17-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-7,7,27,27-tetramethyl-4,10,24,30-tetraphenyl-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

C99H70BN5 — CID 169047733

About 17-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-7,7,27,27-tetramethyl-4,10,24,30-tetraphenyl-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-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-7,7,27,27-tetramethyl-4,10,24,30-tetraphenyl-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 169047733) has the molecular formula C99H70BN5 and a molecular weight of 1340.50 g/mol. Its IUPAC name is 17-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-7,7,27,27-tetramethyl-4,10,24,30-tetraphenyl-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-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-7,7,27,27-tetramethyl-4,10,24,30-tetraphenyl-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: 169047733
• Molecular Formula: C99H70BN5
• Molecular Weight: 1340.50 g/mol
• Exact Mass: 1339.57
• IUPAC Name: 17-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-7,7,27,27-tetramethyl-4,10,24,30-tetraphenyl-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: CC1(C)c2cc(-c3ccccc3)ccc2N2c3cc(-c4nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)cc4c3B(c3cc(-c5ccccc5)cc1c32)c1cc(-c2ccccc2)cc2c1N4c1ccc(-c3ccccc3)cc1C2(C)C
• InChI: InChI=1S/C99H70BN5/c1-98(2)82-55-71(63-29-13-5-14-30-63)45-47-88(82)104-90-61-81(97-102-95(79-51-73(65-33-17-7-18-34-65)49-74(52-79)66-35-19-8-20-36-66)101-96(103-97)80-53-75(67-37-21-9-22-38-67)50-76(54-80)68-39-23-10-24-40-68)62-91-92(90)100(86-59-77(57-84(98)93(86)104)69-41-25-11-26-42-69)87-60-78(70-43-27-12-28-44-70)58-85-94(87)105(91)89-48-46-72(56-83(89)99(85,3)4)64-31-15-6-16-32-64/h5-62H,1-4H3
• InChIKey: NGRMZWHQTAFNMA-UHFFFAOYSA-N
• XLogP: 23.57
• TPSA: 45.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1340.50
LogP ≤ 5	23.57
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 17-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-7,7,27,27-tetramethyl-4,10,24,30-tetraphenyl-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-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-7,7,27,27-tetramethyl-4,10,24,30-tetraphenyl-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 169047733) is 17-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-7,7,27,27-tetramethyl-4,10,24,30-tetraphenyl-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-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-7,7,27,27-tetramethyl-4,10,24,30-tetraphenyl-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-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-7,7,27,27-tetramethyl-4,10,24,30-tetraphenyl-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 CC1(C)c2cc(-c3ccccc3)ccc2N2c3cc(-c4nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)cc4c3B(c3cc(-c5ccccc5)cc1c32)c1cc(-c2ccccc2)cc2c1N4c1ccc(-c3ccccc3)cc1C2(C)C.

What is the InChIKey of 17-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-7,7,27,27-tetramethyl-4,10,24,30-tetraphenyl-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 NGRMZWHQTAFNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H70BN5/c1-98(2)82-55-71(63-29-13-5-14-30-63)45-47-88(82)104-90-61-81(97-102-95(79-51-73(65-33-17-7-18-34-65)49-74(52-79)66-35-19-8-20-36-66)101-96(103-97)80-53-75(67-37-21-9-22-38-67)50-76(54-80)68-39-23-10-24-40-68)62-91-92(90)100(86-59-77(57-84(98)93(86)104)69-41-25-11-26-42-69)87-60-78(70-43-27-12-28-44-70)58-85-94(87)105(91)89-48-46-72(56-83(89)99(85,3)4)64-31-15-6-16-32-64/h5-62H,1-4H3.

What are the key properties of 17-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-7,7,27,27-tetramethyl-4,10,24,30-tetraphenyl-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-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-7,7,27,27-tetramethyl-4,10,24,30-tetraphenyl-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 1340.50 g/mol, XLogP of 23.57, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-7,7,27,27-tetramethyl-4,10,24,30-tetraphenyl-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 169047733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).