18,32-bis(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

C96H61BN4 — CID 176633633

About 18,32-bis(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(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 176633633) has the molecular formula C96H61BN4 and a molecular weight of 1293.46 g/mol. Its IUPAC name is 18,32-bis(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(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: 176633633
• Molecular Formula: C96H61BN4
• Molecular Weight: 1293.46 g/mol
• Exact Mass: 1292.57
• IUPAC Name: 18,32-bis(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)cccc4-c4ccccc4)c4c2c(c2c5ccccc5n5c6ccccc6c4c25)N3c2c(-c3ccccc3)cccc2-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C96H61BN4/c1-7-28-62(29-8-1)68-40-25-41-69(58-68)70-52-56-86-80(59-70)77-42-19-22-49-83(77)98(86)72-54-55-81-88(61-72)101(93-75(66-36-15-5-16-37-66)47-27-48-76(93)67-38-17-6-18-39-67)96-90-79-44-21-24-51-85(79)99-84-50-23-20-43-78(84)89(94(90)99)95-91(96)97(81)82-60-71(63-30-9-2-10-31-63)53-57-87(82)100(95)92-73(64-32-11-3-12-33-64)45-26-46-74(92)65-34-13-4-14-35-65/h1-61H/i2D,9D,10D,19D,22D,30D,31D,42D,49D,52D,56D,59D
• InChIKey: HRIOGGVAZSVPMR-LUDFIXKISA-N
• XLogP: 23.69
• TPSA: 15.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1293.46
LogP ≤ 5	23.69
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(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(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 176633633) is 18,32-bis(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(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(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)cccc4-c4ccccc4)c4c2c(c2c5ccccc5n5c6ccccc6c4c25)N3c2c(-c3ccccc3)cccc2-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 18,32-bis(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 HRIOGGVAZSVPMR-LUDFIXKISA-N. The full InChI is InChI=1S/C96H61BN4/c1-7-28-62(29-8-1)68-40-25-41-69(58-68)70-52-56-86-80(59-70)77-42-19-22-49-83(77)98(86)72-54-55-81-88(61-72)101(93-75(66-36-15-5-16-37-66)47-27-48-76(93)67-38-17-6-18-39-67)96-90-79-44-21-24-51-85(79)99-84-50-23-20-43-78(84)89(94(90)99)95-91(96)97(81)82-60-71(63-30-9-2-10-31-63)53-57-87(82)100(95)92-73(64-32-11-3-12-33-64)45-26-46-74(92)65-34-13-4-14-35-65/h1-61H/i2D,9D,10D,19D,22D,30D,31D,42D,49D,52D,56D,59D.

What are the key properties of 18,32-bis(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(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 1293.46 g/mol, XLogP of 23.69, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18,32-bis(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 176633633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).