35-tert-butyl-32,38-bis(2,6-diphenylphenyl)-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

C106H71BN4 — CID 171436173

About 35-tert-butyl-32,38-bis(2,6-diphenylphenyl)-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(2,6-diphenylphenyl)-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 171436173) has the molecular formula C106H71BN4 and a molecular weight of 1411.57 g/mol. Its IUPAC name is 35-tert-butyl-32,38-bis(2,6-diphenylphenyl)-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(2,6-diphenylphenyl)-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: 171436173
• Molecular Formula: C106H71BN4
• Molecular Weight: 1411.57 g/mol
• Exact Mass: 1410.58
• IUPAC Name: 35-tert-butyl-32,38-bis(2,6-diphenylphenyl)-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)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc4c(cc1B3c1cc3c5ccccc5c5ccccc5c5cccc6c7ccccc7n(c3cc1N2c1c(-c2ccccc2)cccc1-c1ccccc1)c56)c1ccccc1c1ccccc1c1cccc2c3ccccc3n4c12
• InChI: InChI=1S/C106H71BN4/c1-106(2,3)70-60-99-101-100(61-70)111(103-73(68-36-12-6-13-37-68)52-29-53-74(103)69-38-14-7-15-39-69)98-65-96-90(82-47-23-19-43-78(82)76-41-17-21-45-80(76)86-55-31-57-88-84-49-25-27-59-94(84)109(96)105(86)88)63-92(98)107(101)91-62-89-81-46-22-18-42-77(81)75-40-16-20-44-79(75)85-54-30-56-87-83-48-24-26-58-93(83)108(104(85)87)95(89)64-97(91)110(99)102-71(66-32-8-4-9-33-66)50-28-51-72(102)67-34-10-5-11-35-67/h4-65H,1-3H3
• InChIKey: KAZGNWONDTTXSJ-UHFFFAOYSA-N
• XLogP: 26.90
• TPSA: 15.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1411.57
LogP ≤ 5	26.90
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(2,6-diphenylphenyl)-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(2,6-diphenylphenyl)-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 171436173) is 35-tert-butyl-32,38-bis(2,6-diphenylphenyl)-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(2,6-diphenylphenyl)-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(2,6-diphenylphenyl)-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)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc4c(cc1B3c1cc3c5ccccc5c5ccccc5c5cccc6c7ccccc7n(c3cc1N2c1c(-c2ccccc2)cccc1-c1ccccc1)c56)c1ccccc1c1ccccc1c1cccc2c3ccccc3n4c12.

What is the InChIKey of 35-tert-butyl-32,38-bis(2,6-diphenylphenyl)-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 KAZGNWONDTTXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H71BN4/c1-106(2,3)70-60-99-101-100(61-70)111(103-73(68-36-12-6-13-37-68)52-29-53-74(103)69-38-14-7-15-39-69)98-65-96-90(82-47-23-19-43-78(82)76-41-17-21-45-80(76)86-55-31-57-88-84-49-25-27-59-94(84)109(96)105(86)88)63-92(98)107(101)91-62-89-81-46-22-18-42-77(81)75-40-16-20-44-79(75)85-54-30-56-87-83-48-24-26-58-93(83)108(104(85)87)95(89)64-97(91)110(99)102-71(66-32-8-4-9-33-66)50-28-51-72(102)67-34-10-5-11-35-67/h4-65H,1-3H3.

What are the key properties of 35-tert-butyl-32,38-bis(2,6-diphenylphenyl)-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(2,6-diphenylphenyl)-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 1411.57 g/mol, XLogP of 26.90, 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(2,6-diphenylphenyl)-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 171436173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).