18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-28-(2,3,4,5,6-pentadeuteriophenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene

C104H77BN4 — CID 176633650

About 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-28-(2,3,4,5,6-pentadeuteriophenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene

18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-28-(2,3,4,5,6-pentadeuteriophenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene (PubChem CID 176633650) has the molecular formula C104H77BN4 and a molecular weight of 1405.67 g/mol. Its IUPAC name is 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-28-(2,3,4,5,6-pentadeuteriophenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene.

Molecular Properties

• Compound Name: 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-28-(2,3,4,5,6-pentadeuteriophenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene
• PubChem CID: 176633650
• Molecular Formula: C104H77BN4
• Molecular Weight: 1405.67 g/mol
• Exact Mass: 1404.70
• IUPAC Name: 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-28-(2,3,4,5,6-pentadeuteriophenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)B2c4ccc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c(-c7cccc(-c8ccccc8)c7)c([2H])c([2H])c65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4c2c(c2c5ccccc5n5c6ccccc6c4c25)N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C104H77BN4/c1-103(2,3)76-61-82(68-36-17-9-18-37-68)98(83(62-76)69-38-19-10-20-39-69)108-93-57-53-75(67-34-15-8-16-35-67)60-88(93)105-87-55-54-78(106-89-49-28-25-46-79(89)86-59-74(52-56-92(86)106)73-45-31-44-72(58-73)66-32-13-7-14-33-66)65-94(87)109(99-84(70-40-21-11-22-41-70)63-77(104(4,5)6)64-85(99)71-42-23-12-24-43-71)102-96-81-48-27-30-51-91(81)107-90-50-29-26-47-80(90)95(100(96)107)101(108)97(102)105/h7-65H,1-6H3/i8D,15D,16D,25D,28D,34D,35D,46D,49D,52D,56D,59D
• InChIKey: YPBPROBWESSUMU-HHYTTZQSSA-N
• XLogP: 26.28
• TPSA: 15.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1405.67
LogP ≤ 5	26.28
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 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-28-(2,3,4,5,6-pentadeuteriophenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene?

The IUPAC name of 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-28-(2,3,4,5,6-pentadeuteriophenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene (CID 176633650) is 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-28-(2,3,4,5,6-pentadeuteriophenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene.

What is the SMILES notation for 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-28-(2,3,4,5,6-pentadeuteriophenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene?

The canonical SMILES for 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-28-(2,3,4,5,6-pentadeuteriophenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)B2c4ccc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c(-c7cccc(-c8ccccc8)c7)c([2H])c([2H])c65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4c2c(c2c5ccccc5n5c6ccccc6c4c25)N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-28-(2,3,4,5,6-pentadeuteriophenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene?

The InChIKey is YPBPROBWESSUMU-HHYTTZQSSA-N. The full InChI is InChI=1S/C104H77BN4/c1-103(2,3)76-61-82(68-36-17-9-18-37-68)98(83(62-76)69-38-19-10-20-39-69)108-93-57-53-75(67-34-15-8-16-35-67)60-88(93)105-87-55-54-78(106-89-49-28-25-46-79(89)86-59-74(52-56-92(86)106)73-45-31-44-72(58-73)66-32-13-7-14-33-66)65-94(87)109(99-84(70-40-21-11-22-41-70)63-77(104(4,5)6)64-85(99)71-42-23-12-24-43-71)102-96-81-48-27-30-51-91(81)107-90-50-29-26-47-80(90)95(100(96)107)101(108)97(102)105/h7-65H,1-6H3/i8D,15D,16D,25D,28D,34D,35D,46D,49D,52D,56D,59D.

What are the key properties of 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-28-(2,3,4,5,6-pentadeuteriophenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene?

18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-28-(2,3,4,5,6-pentadeuteriophenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene has a molecular weight of 1405.67 g/mol, XLogP of 26.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-9-yl]-28-(2,3,4,5,6-pentadeuteriophenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene is sourced from PubChem (CID 176633650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).