18,19,20,23,24,25,26,44,45,46,47,50,51-tridecadeuterio-35-dibenzofuran-2-yl-52-methyl-32,38-bis(2-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(69),34,36,39,41(66),43,45,47,49(70),50,52,54,56,58,60,62,64,67-tritriacontaene

C103H63BN4O — CID 171436239

About 18,19,20,23,24,25,26,44,45,46,47,50,51-tridecadeuterio-35-dibenzofuran-2-yl-52-methyl-32,38-bis(2-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(69),34,36,39,41(66),43,45,47,49(70),50,52,54,56,58,60,62,64,67-tritriacontaene

18,19,20,23,24,25,26,44,45,46,47,50,51-tridecadeuterio-35-dibenzofuran-2-yl-52-methyl-32,38-bis(2-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(69),34,36,39,41(66),43,45,47,49(70),50,52,54,56,58,60,62,64,67-tritriacontaene (PubChem CID 171436239) has the molecular formula C103H63BN4O and a molecular weight of 1396.56 g/mol. Its IUPAC name is 18,19,20,23,24,25,26,44,45,46,47,50,51-tridecadeuterio-35-dibenzofuran-2-yl-52-methyl-32,38-bis(2-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(69),34,36,39,41(66),43,45,47,49(70),50,52,54,56,58,60,62,64,67-tritriacontaene.

Molecular Properties

• Compound Name: 18,19,20,23,24,25,26,44,45,46,47,50,51-tridecadeuterio-35-dibenzofuran-2-yl-52-methyl-32,38-bis(2-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(69),34,36,39,41(66),43,45,47,49(70),50,52,54,56,58,60,62,64,67-tritriacontaene
• PubChem CID: 171436239
• Molecular Formula: C103H63BN4O
• Molecular Weight: 1396.56 g/mol
• Exact Mass: 1395.59
• IUPAC Name: 18,19,20,23,24,25,26,44,45,46,47,50,51-tridecadeuterio-35-dibenzofuran-2-yl-52-methyl-32,38-bis(2-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(69),34,36,39,41(66),43,45,47,49(70),50,52,54,56,58,60,62,64,67-tritriacontaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c3c4ccccc4c4ccccc4c4cc5c(cc4n2c31)N(c1ccccc1-c1ccccc1)c1cc(-c2ccc3oc4ccccc4c3c2)cc2c1B5c1cc3c4ccccc4c4ccccc4c4c(C)c([2H])c([2H])c5c6c([2H])c([2H])c([2H])c([2H])c6n(c3cc1N2c1ccccc1-c1ccccc1)c45
• InChI: InChI=1S/C103H63BN4O/c1-62-51-53-82-77-41-19-24-49-91(77)108-93-61-95-87(59-84(93)75-39-13-10-35-71(75)72-36-14-15-43-79(72)100(62)103(82)108)104-86-58-83-74-38-12-9-34-70(74)69-33-8-11-37-73(69)80-44-26-45-81-76-40-18-23-48-90(76)107(102(80)81)92(83)60-94(86)105(88-46-21-16-31-67(88)63-27-4-2-5-28-63)96-56-66(65-52-54-99-85(55-65)78-42-20-25-50-98(78)109-99)57-97(101(96)104)106(95)89-47-22-17-32-68(89)64-29-6-3-7-30-64/h2-61H,1H3/i18D,19D,23D,24D,26D,40D,41D,44D,45D,48D,49D,51D,53D
• InChIKey: OZGWTQFIOQWKNB-QFNWJQFHSA-N
• XLogP: 26.14
• TPSA: 28.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1396.56
LogP ≤ 5	26.14
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 18,19,20,23,24,25,26,44,45,46,47,50,51-tridecadeuterio-35-dibenzofuran-2-yl-52-methyl-32,38-bis(2-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(69),34,36,39,41(66),43,45,47,49(70),50,52,54,56,58,60,62,64,67-tritriacontaene?

The IUPAC name of 18,19,20,23,24,25,26,44,45,46,47,50,51-tridecadeuterio-35-dibenzofuran-2-yl-52-methyl-32,38-bis(2-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(69),34,36,39,41(66),43,45,47,49(70),50,52,54,56,58,60,62,64,67-tritriacontaene (CID 171436239) is 18,19,20,23,24,25,26,44,45,46,47,50,51-tridecadeuterio-35-dibenzofuran-2-yl-52-methyl-32,38-bis(2-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(69),34,36,39,41(66),43,45,47,49(70),50,52,54,56,58,60,62,64,67-tritriacontaene.

What is the SMILES notation for 18,19,20,23,24,25,26,44,45,46,47,50,51-tridecadeuterio-35-dibenzofuran-2-yl-52-methyl-32,38-bis(2-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(69),34,36,39,41(66),43,45,47,49(70),50,52,54,56,58,60,62,64,67-tritriacontaene?

The canonical SMILES for 18,19,20,23,24,25,26,44,45,46,47,50,51-tridecadeuterio-35-dibenzofuran-2-yl-52-methyl-32,38-bis(2-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(69),34,36,39,41(66),43,45,47,49(70),50,52,54,56,58,60,62,64,67-tritriacontaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c3c4ccccc4c4ccccc4c4cc5c(cc4n2c31)N(c1ccccc1-c1ccccc1)c1cc(-c2ccc3oc4ccccc4c3c2)cc2c1B5c1cc3c4ccccc4c4ccccc4c4c(C)c([2H])c([2H])c5c6c([2H])c([2H])c([2H])c([2H])c6n(c3cc1N2c1ccccc1-c1ccccc1)c45.

What is the InChIKey of 18,19,20,23,24,25,26,44,45,46,47,50,51-tridecadeuterio-35-dibenzofuran-2-yl-52-methyl-32,38-bis(2-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(69),34,36,39,41(66),43,45,47,49(70),50,52,54,56,58,60,62,64,67-tritriacontaene?

The InChIKey is OZGWTQFIOQWKNB-QFNWJQFHSA-N. The full InChI is InChI=1S/C103H63BN4O/c1-62-51-53-82-77-41-19-24-49-91(77)108-93-61-95-87(59-84(93)75-39-13-10-35-71(75)72-36-14-15-43-79(72)100(62)103(82)108)104-86-58-83-74-38-12-9-34-70(74)69-33-8-11-37-73(69)80-44-26-45-81-76-40-18-23-48-90(76)107(102(80)81)92(83)60-94(86)105(88-46-21-16-31-67(88)63-27-4-2-5-28-63)96-56-66(65-52-54-99-85(55-65)78-42-20-25-50-98(78)109-99)57-97(101(96)104)106(95)89-47-22-17-32-68(89)64-29-6-3-7-30-64/h2-61H,1H3/i18D,19D,23D,24D,26D,40D,41D,44D,45D,48D,49D,51D,53D.

What are the key properties of 18,19,20,23,24,25,26,44,45,46,47,50,51-tridecadeuterio-35-dibenzofuran-2-yl-52-methyl-32,38-bis(2-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(69),34,36,39,41(66),43,45,47,49(70),50,52,54,56,58,60,62,64,67-tritriacontaene?

18,19,20,23,24,25,26,44,45,46,47,50,51-tridecadeuterio-35-dibenzofuran-2-yl-52-methyl-32,38-bis(2-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(69),34,36,39,41(66),43,45,47,49(70),50,52,54,56,58,60,62,64,67-tritriacontaene has a molecular weight of 1396.56 g/mol, XLogP of 26.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18,19,20,23,24,25,26,44,45,46,47,50,51-tridecadeuterio-35-dibenzofuran-2-yl-52-methyl-32,38-bis(2-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(69),34,36,39,41(66),43,45,47,49(70),50,52,54,56,58,60,62,64,67-tritriacontaene is sourced from PubChem (CID 171436239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).