17-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-4,7,10,24,27,30-hexakis-phenyl-7,14,20,27-tetraza-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

C105H68BN7 — CID 169047494

IUPAC17-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-4,7,10,24,27,30-hexakis-phenyl-7,14,20,27-tetraza-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
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cc5c6c(c4)N4c7ccc(-c8ccccc8)cc7N(c7ccccc7)c7cc(-c8ccccc8)cc(c74)B6c4cc(-c6ccccc6)cc6c4N5c4ccc(-c5ccccc5)cc4N6c4ccccc4)n3)c2)cc1
InChIInChI=1S/C105H68BN7/c1-11-31-69(32-12-1)77-51-53-92-94(63-77)110(88-47-27-9-28-48-88)98-65-83(75-43-23-7-24-44-75)61-90-101(98)112(92)96-67-87(68-97-100(96)106(90)91-62-84(76-45-25-8-26-46-76)66-99-102(91)113(97)93-54-52-78(70-33-13-2-14-34-70)64-95(93)111(99)89-49-29-10-30-50-89)105-108-103(85-57-79(71-35-15-3-16-36-71)55-80(58-85)72-37-17-4-18-38-72)107-104(109-105)86-59-81(73-39-19-5-20-40-73)56-82(60-86)74-41-21-6-22-42-74/h1-68H
InChIKeyKENNYPLILYLGJU-UHFFFAOYSA-N
MW1438.56 g/mol
LogP25.86
Rot. Bonds13

About 17-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-4,7,10,24,27,30-hexakis-phenyl-7,14,20,27-tetraza-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]-4,7,10,24,27,30-hexakis-phenyl-7,14,20,27-tetraza-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 169047494) has the molecular formula C105H68BN7 and a molecular weight of 1438.56 g/mol. Its IUPAC name is 17-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-4,7,10,24,27,30-hexakis-phenyl-7,14,20,27-tetraza-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 Name17-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-4,7,10,24,27,30-hexakis-phenyl-7,14,20,27-tetraza-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 CID169047494
Molecular FormulaC105H68BN7
Molecular Weight1438.56 g/mol
Exact Mass1437.56
IUPAC Name17-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-4,7,10,24,27,30-hexakis-phenyl-7,14,20,27-tetraza-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
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cc5c6c(c4)N4c7ccc(-c8ccccc8)cc7N(c7ccccc7)c7cc(-c8ccccc8)cc(c74)B6c4cc(-c6ccccc6)cc6c4N5c4ccc(-c5ccccc5)cc4N6c4ccccc4)n3)c2)cc1
InChIInChI=1S/C105H68BN7/c1-11-31-69(32-12-1)77-51-53-92-94(63-77)110(88-47-27-9-28-48-88)98-65-83(75-43-23-7-24-44-75)61-90-101(98)112(92)96-67-87(68-97-100(96)106(90)91-62-84(76-45-25-8-26-46-76)66-99-102(91)113(97)93-54-52-78(70-33-13-2-14-34-70)64-95(93)111(99)89-49-29-10-30-50-89)105-108-103(85-57-79(71-35-15-3-16-36-71)55-80(58-85)72-37-17-4-18-38-72)107-104(109-105)86-59-81(73-39-19-5-20-40-73)56-82(60-86)74-41-21-6-22-42-74/h1-68H
InChIKeyKENNYPLILYLGJU-UHFFFAOYSA-N
XLogP25.86
TPSA51.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001438.56
LogP ≤ 525.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 17-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-4,7,10,24,27,30-hexakis-phenyl-7,14,20,27-tetraza-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 with MolForge

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Related Compounds

8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 164941322
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
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
8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenylpyrimidin-2-yl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 164941314
4,18-diphenyl-8,14-bis(4-phenylphenyl)-11-pyrimidin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 164941406
8,14-diphenyl-11-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 123824531
11-(3,5-diphenylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 123616085
4,11,17-triphenyl-8,14-bis(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 167381179
17-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4,10,24,30-tetraphenyl-7λ4,27λ4-dithia-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 7,27-dioxide
CID 169048075
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 153317378
8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-11-pyrimidin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 164941552
11-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-8,14-diphenyl-4,18-dipyridin-4-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 155618131

Frequently Asked Questions

What is the IUPAC name of 17-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-4,7,10,24,27,30-hexakis-phenyl-7,14,20,27-tetraza-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]-4,7,10,24,27,30-hexakis-phenyl-7,14,20,27-tetraza-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 169047494) is 17-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-4,7,10,24,27,30-hexakis-phenyl-7,14,20,27-tetraza-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]-4,7,10,24,27,30-hexakis-phenyl-7,14,20,27-tetraza-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]-4,7,10,24,27,30-hexakis-phenyl-7,14,20,27-tetraza-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(-c2cc(-c3ccccc3)cc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cc5c6c(c4)N4c7ccc(-c8ccccc8)cc7N(c7ccccc7)c7cc(-c8ccccc8)cc(c74)B6c4cc(-c6ccccc6)cc6c4N5c4ccc(-c5ccccc5)cc4N6c4ccccc4)n3)c2)cc1.
What is the InChIKey of 17-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-4,7,10,24,27,30-hexakis-phenyl-7,14,20,27-tetraza-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 KENNYPLILYLGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H68BN7/c1-11-31-69(32-12-1)77-51-53-92-94(63-77)110(88-47-27-9-28-48-88)98-65-83(75-43-23-7-24-44-75)61-90-101(98)112(92)96-67-87(68-97-100(96)106(90)91-62-84(76-45-25-8-26-46-76)66-99-102(91)113(97)93-54-52-78(70-33-13-2-14-34-70)64-95(93)111(99)89-49-29-10-30-50-89)105-108-103(85-57-79(71-35-15-3-16-36-71)55-80(58-85)72-37-17-4-18-38-72)107-104(109-105)86-59-81(73-39-19-5-20-40-73)56-82(60-86)74-41-21-6-22-42-74/h1-68H.
What are the key properties of 17-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-4,7,10,24,27,30-hexakis-phenyl-7,14,20,27-tetraza-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]-4,7,10,24,27,30-hexakis-phenyl-7,14,20,27-tetraza-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 1438.56 g/mol, XLogP of 25.86, 13 rotatable bonds, 0 hydrogen bond donors, and 7 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]-4,7,10,24,27,30-hexakis-phenyl-7,14,20,27-tetraza-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 169047494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).