18,19,20,23,24,25,26-heptadeuterio-35-(2,7-ditert-butylcarbazol-9-yl)-42-(9-phenylcarbazol-4-yl)-32,38-bis(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene

C104H76BN5 — CID 171436218

About 18,19,20,23,24,25,26-heptadeuterio-35-(2,7-ditert-butylcarbazol-9-yl)-42-(9-phenylcarbazol-4-yl)-32,38-bis(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene

18,19,20,23,24,25,26-heptadeuterio-35-(2,7-ditert-butylcarbazol-9-yl)-42-(9-phenylcarbazol-4-yl)-32,38-bis(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene (PubChem CID 171436218) has the molecular formula C104H76BN5 and a molecular weight of 1413.64 g/mol. Its IUPAC name is 18,19,20,23,24,25,26-heptadeuterio-35-(2,7-ditert-butylcarbazol-9-yl)-42-(9-phenylcarbazol-4-yl)-32,38-bis(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene.

Molecular Properties

• Compound Name: 18,19,20,23,24,25,26-heptadeuterio-35-(2,7-ditert-butylcarbazol-9-yl)-42-(9-phenylcarbazol-4-yl)-32,38-bis(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene
• PubChem CID: 171436218
• Molecular Formula: C104H76BN5
• Molecular Weight: 1413.64 g/mol
• Exact Mass: 1412.66
• IUPAC Name: 18,19,20,23,24,25,26-heptadeuterio-35-(2,7-ditert-butylcarbazol-9-yl)-42-(9-phenylcarbazol-4-yl)-32,38-bis(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c3c4ccccc4c4ccccc4c4cc5c(cc4n2c31)N(c1ccccc1-c1ccccc1)c1cc(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)cc2c1B5c1cc(-c3cccc4c3c3ccccc3n4-c3ccccc3)ccc1N2c1ccccc1-c1ccccc1
• InChI: InChI=1S/C104H76BN5/c1-103(2,3)68-53-55-80-81-56-54-69(104(4,5)6)60-95(81)107(94(80)59-68)71-61-98-101-99(62-71)109(89-48-25-21-37-73(89)66-32-12-8-13-33-66)97-64-96-85(78-41-19-17-39-76(78)75-38-16-18-40-77(75)82-45-28-46-83-79-42-22-26-49-90(79)110(96)102(82)83)63-87(97)105(101)86-58-67(52-57-92(86)108(98)88-47-24-20-36-72(88)65-30-10-7-11-31-65)74-44-29-51-93-100(74)84-43-23-27-50-91(84)106(93)70-34-14-9-15-35-70/h7-64H,1-6H3/i22D,26D,28D,42D,45D,46D,49D
• InChIKey: ULKGEDZGQGXIAI-SYJCDEOESA-N
• XLogP: 26.14
• TPSA: 20.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1413.64
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-heptadeuterio-35-(2,7-ditert-butylcarbazol-9-yl)-42-(9-phenylcarbazol-4-yl)-32,38-bis(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene?

The IUPAC name of 18,19,20,23,24,25,26-heptadeuterio-35-(2,7-ditert-butylcarbazol-9-yl)-42-(9-phenylcarbazol-4-yl)-32,38-bis(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene (CID 171436218) is 18,19,20,23,24,25,26-heptadeuterio-35-(2,7-ditert-butylcarbazol-9-yl)-42-(9-phenylcarbazol-4-yl)-32,38-bis(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene.

What is the SMILES notation for 18,19,20,23,24,25,26-heptadeuterio-35-(2,7-ditert-butylcarbazol-9-yl)-42-(9-phenylcarbazol-4-yl)-32,38-bis(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene?

The canonical SMILES for 18,19,20,23,24,25,26-heptadeuterio-35-(2,7-ditert-butylcarbazol-9-yl)-42-(9-phenylcarbazol-4-yl)-32,38-bis(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c3c4ccccc4c4ccccc4c4cc5c(cc4n2c31)N(c1ccccc1-c1ccccc1)c1cc(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)cc2c1B5c1cc(-c3cccc4c3c3ccccc3n4-c3ccccc3)ccc1N2c1ccccc1-c1ccccc1.

What is the InChIKey of 18,19,20,23,24,25,26-heptadeuterio-35-(2,7-ditert-butylcarbazol-9-yl)-42-(9-phenylcarbazol-4-yl)-32,38-bis(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene?

The InChIKey is ULKGEDZGQGXIAI-SYJCDEOESA-N. The full InChI is InChI=1S/C104H76BN5/c1-103(2,3)68-53-55-80-81-56-54-69(104(4,5)6)60-95(81)107(94(80)59-68)71-61-98-101-99(62-71)109(89-48-25-21-37-73(89)66-32-12-8-13-33-66)97-64-96-85(78-41-19-17-39-76(78)75-38-16-18-40-77(75)82-45-28-46-83-79-42-22-26-49-90(79)110(96)102(82)83)63-87(97)105(101)86-58-67(52-57-92(86)108(98)88-47-24-20-36-72(88)65-30-10-7-11-31-65)74-44-29-51-93-100(74)84-43-23-27-50-91(84)106(93)70-34-14-9-15-35-70/h7-64H,1-6H3/i22D,26D,28D,42D,45D,46D,49D.

What are the key properties of 18,19,20,23,24,25,26-heptadeuterio-35-(2,7-ditert-butylcarbazol-9-yl)-42-(9-phenylcarbazol-4-yl)-32,38-bis(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene?

18,19,20,23,24,25,26-heptadeuterio-35-(2,7-ditert-butylcarbazol-9-yl)-42-(9-phenylcarbazol-4-yl)-32,38-bis(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene has a molecular weight of 1413.64 g/mol, XLogP of 26.14, 7 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-heptadeuterio-35-(2,7-ditert-butylcarbazol-9-yl)-42-(9-phenylcarbazol-4-yl)-32,38-bis(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene is sourced from PubChem (CID 171436218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).