35-tert-butyl-32,38-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-28,32,38,42-tetraza-1-boraheptadecacyclo[35.31.1.117,21.142,49.02,31.04,29.05,10.011,16.022,27.033,69.039,68.041,66.043,48.054,59.060,65.028,71.053,70]henheptaconta-2,4(29),5,7,9,11,13,15,17(71),18,20,22,24,26,30,33,35,37(69),39,41(66),43,45,47,49,51,53(70),54,56,58,60,62,64,67-tritriacontaene

C122H103BN4 — CID 171436197

About 35-tert-butyl-32,38-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-28,32,38,42-tetraza-1-boraheptadecacyclo[35.31.1.117,21.142,49.02,31.04,29.05,10.011,16.022,27.033,69.039,68.041,66.043,48.054,59.060,65.028,71.053,70]henheptaconta-2,4(29),5,7,9,11,13,15,17(71),18,20,22,24,26,30,33,35,37(69),39,41(66),43,45,47,49,51,53(70),54,56,58,60,62,64,67-tritriacontaene

35-tert-butyl-32,38-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-28,32,38,42-tetraza-1-boraheptadecacyclo[35.31.1.117,21.142,49.02,31.04,29.05,10.011,16.022,27.033,69.039,68.041,66.043,48.054,59.060,65.028,71.053,70]henheptaconta-2,4(29),5,7,9,11,13,15,17(71),18,20,22,24,26,30,33,35,37(69),39,41(66),43,45,47,49,51,53(70),54,56,58,60,62,64,67-tritriacontaene (PubChem CID 171436197) has the molecular formula C122H103BN4 and a molecular weight of 1636.01 g/mol. Its IUPAC name is 35-tert-butyl-32,38-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-28,32,38,42-tetraza-1-boraheptadecacyclo[35.31.1.117,21.142,49.02,31.04,29.05,10.011,16.022,27.033,69.039,68.041,66.043,48.054,59.060,65.028,71.053,70]henheptaconta-2,4(29),5,7,9,11,13,15,17(71),18,20,22,24,26,30,33,35,37(69),39,41(66),43,45,47,49,51,53(70),54,56,58,60,62,64,67-tritriacontaene.

Molecular Properties

• Compound Name: 35-tert-butyl-32,38-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-28,32,38,42-tetraza-1-boraheptadecacyclo[35.31.1.117,21.142,49.02,31.04,29.05,10.011,16.022,27.033,69.039,68.041,66.043,48.054,59.060,65.028,71.053,70]henheptaconta-2,4(29),5,7,9,11,13,15,17(71),18,20,22,24,26,30,33,35,37(69),39,41(66),43,45,47,49,51,53(70),54,56,58,60,62,64,67-tritriacontaene
• PubChem CID: 171436197
• Molecular Formula: C122H103BN4
• Molecular Weight: 1636.01 g/mol
• Exact Mass: 1634.83
• IUPAC Name: 35-tert-butyl-32,38-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-28,32,38,42-tetraza-1-boraheptadecacyclo[35.31.1.117,21.142,49.02,31.04,29.05,10.011,16.022,27.033,69.039,68.041,66.043,48.054,59.060,65.028,71.053,70]henheptaconta-2,4(29),5,7,9,11,13,15,17(71),18,20,22,24,26,30,33,35,37(69),39,41(66),43,45,47,49,51,53(70),54,56,58,60,62,64,67-tritriacontaene
• SMILES: CC(C)(C)c1cccc(-c2cc(C(C)(C)C)cc(-c3ccccc3)c2N2c3cc4c(cc3B3c5cc6c7ccccc7c7ccccc7c7cccc8c9ccccc9n(c6cc5N(c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5cccc(C(C)(C)C)c5)c5cc(C(C)(C)C)cc2c53)c78)c2ccccc2c2ccccc2c2cccc3c5ccccc5n4c23)c1
• InChI: InChI=1S/C122H103BN4/c1-118(2,3)78-44-34-42-76(62-78)99-66-80(120(7,8)9)64-97(74-38-18-16-19-39-74)116(99)126-109-72-107-101(89-52-28-24-48-85(89)83-46-22-26-50-87(83)93-56-36-58-95-91-54-30-32-60-105(91)124(107)114(93)95)70-103(109)123-104-71-102-90-53-29-25-49-86(90)84-47-23-27-51-88(84)94-57-37-59-96-92-55-31-33-61-106(92)125(115(94)96)108(102)73-110(104)127(112-69-82(122(13,14)15)68-111(126)113(112)123)117-98(75-40-20-17-21-41-75)65-81(121(10,11)12)67-100(117)77-43-35-45-79(63-77)119(4,5)6/h16-73H,1-15H3
• InChIKey: CTOGIADNUIESMK-UHFFFAOYSA-N
• XLogP: 32.09
• TPSA: 15.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1636.01
LogP ≤ 5	32.09
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 35-tert-butyl-32,38-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-28,32,38,42-tetraza-1-boraheptadecacyclo[35.31.1.117,21.142,49.02,31.04,29.05,10.011,16.022,27.033,69.039,68.041,66.043,48.054,59.060,65.028,71.053,70]henheptaconta-2,4(29),5,7,9,11,13,15,17(71),18,20,22,24,26,30,33,35,37(69),39,41(66),43,45,47,49,51,53(70),54,56,58,60,62,64,67-tritriacontaene?

The IUPAC name of 35-tert-butyl-32,38-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-28,32,38,42-tetraza-1-boraheptadecacyclo[35.31.1.117,21.142,49.02,31.04,29.05,10.011,16.022,27.033,69.039,68.041,66.043,48.054,59.060,65.028,71.053,70]henheptaconta-2,4(29),5,7,9,11,13,15,17(71),18,20,22,24,26,30,33,35,37(69),39,41(66),43,45,47,49,51,53(70),54,56,58,60,62,64,67-tritriacontaene (CID 171436197) is 35-tert-butyl-32,38-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-28,32,38,42-tetraza-1-boraheptadecacyclo[35.31.1.117,21.142,49.02,31.04,29.05,10.011,16.022,27.033,69.039,68.041,66.043,48.054,59.060,65.028,71.053,70]henheptaconta-2,4(29),5,7,9,11,13,15,17(71),18,20,22,24,26,30,33,35,37(69),39,41(66),43,45,47,49,51,53(70),54,56,58,60,62,64,67-tritriacontaene.

What is the SMILES notation for 35-tert-butyl-32,38-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-28,32,38,42-tetraza-1-boraheptadecacyclo[35.31.1.117,21.142,49.02,31.04,29.05,10.011,16.022,27.033,69.039,68.041,66.043,48.054,59.060,65.028,71.053,70]henheptaconta-2,4(29),5,7,9,11,13,15,17(71),18,20,22,24,26,30,33,35,37(69),39,41(66),43,45,47,49,51,53(70),54,56,58,60,62,64,67-tritriacontaene?

The canonical SMILES for 35-tert-butyl-32,38-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-28,32,38,42-tetraza-1-boraheptadecacyclo[35.31.1.117,21.142,49.02,31.04,29.05,10.011,16.022,27.033,69.039,68.041,66.043,48.054,59.060,65.028,71.053,70]henheptaconta-2,4(29),5,7,9,11,13,15,17(71),18,20,22,24,26,30,33,35,37(69),39,41(66),43,45,47,49,51,53(70),54,56,58,60,62,64,67-tritriacontaene is CC(C)(C)c1cccc(-c2cc(C(C)(C)C)cc(-c3ccccc3)c2N2c3cc4c(cc3B3c5cc6c7ccccc7c7ccccc7c7cccc8c9ccccc9n(c6cc5N(c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5cccc(C(C)(C)C)c5)c5cc(C(C)(C)C)cc2c53)c78)c2ccccc2c2ccccc2c2cccc3c5ccccc5n4c23)c1.

What is the InChIKey of 35-tert-butyl-32,38-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-28,32,38,42-tetraza-1-boraheptadecacyclo[35.31.1.117,21.142,49.02,31.04,29.05,10.011,16.022,27.033,69.039,68.041,66.043,48.054,59.060,65.028,71.053,70]henheptaconta-2,4(29),5,7,9,11,13,15,17(71),18,20,22,24,26,30,33,35,37(69),39,41(66),43,45,47,49,51,53(70),54,56,58,60,62,64,67-tritriacontaene?

The InChIKey is CTOGIADNUIESMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H103BN4/c1-118(2,3)78-44-34-42-76(62-78)99-66-80(120(7,8)9)64-97(74-38-18-16-19-39-74)116(99)126-109-72-107-101(89-52-28-24-48-85(89)83-46-22-26-50-87(83)93-56-36-58-95-91-54-30-32-60-105(91)124(107)114(93)95)70-103(109)123-104-71-102-90-53-29-25-49-86(90)84-47-23-27-51-88(84)94-57-37-59-96-92-55-31-33-61-106(92)125(115(94)96)108(102)73-110(104)127(112-69-82(122(13,14)15)68-111(126)113(112)123)117-98(75-40-20-17-21-41-75)65-81(121(10,11)12)67-100(117)77-43-35-45-79(63-77)119(4,5)6/h16-73H,1-15H3.

What are the key properties of 35-tert-butyl-32,38-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-28,32,38,42-tetraza-1-boraheptadecacyclo[35.31.1.117,21.142,49.02,31.04,29.05,10.011,16.022,27.033,69.039,68.041,66.043,48.054,59.060,65.028,71.053,70]henheptaconta-2,4(29),5,7,9,11,13,15,17(71),18,20,22,24,26,30,33,35,37(69),39,41(66),43,45,47,49,51,53(70),54,56,58,60,62,64,67-tritriacontaene?

35-tert-butyl-32,38-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-28,32,38,42-tetraza-1-boraheptadecacyclo[35.31.1.117,21.142,49.02,31.04,29.05,10.011,16.022,27.033,69.039,68.041,66.043,48.054,59.060,65.028,71.053,70]henheptaconta-2,4(29),5,7,9,11,13,15,17(71),18,20,22,24,26,30,33,35,37(69),39,41(66),43,45,47,49,51,53(70),54,56,58,60,62,64,67-tritriacontaene has a molecular weight of 1636.01 g/mol, XLogP of 32.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 35-tert-butyl-32,38-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-28,32,38,42-tetraza-1-boraheptadecacyclo[35.31.1.117,21.142,49.02,31.04,29.05,10.011,16.022,27.033,69.039,68.041,66.043,48.054,59.060,65.028,71.053,70]henheptaconta-2,4(29),5,7,9,11,13,15,17(71),18,20,22,24,26,30,33,35,37(69),39,41(66),43,45,47,49,51,53(70),54,56,58,60,62,64,67-tritriacontaene is sourced from PubChem (CID 171436197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).