11,27-bis(2,6-dimethylphenyl)-15,23-dinaphthalen-1-yl-11,14,16,22,24,27-hexaza-1-boraundecacyclo[19.15.1.12,13.122,25.04,12.05,10.017,37.026,34.028,33.016,39.036,38]nonatriaconta-2,4(12),5,7,9,13(39),14,17(37),18,20,23,25(38),26(34),28,30,32,35-heptadecaene

C68H45BN6 — CID 167404977

About 11,27-bis(2,6-dimethylphenyl)-15,23-dinaphthalen-1-yl-11,14,16,22,24,27-hexaza-1-boraundecacyclo[19.15.1.12,13.122,25.04,12.05,10.017,37.026,34.028,33.016,39.036,38]nonatriaconta-2,4(12),5,7,9,13(39),14,17(37),18,20,23,25(38),26(34),28,30,32,35-heptadecaene

11,27-bis(2,6-dimethylphenyl)-15,23-dinaphthalen-1-yl-11,14,16,22,24,27-hexaza-1-boraundecacyclo[19.15.1.12,13.122,25.04,12.05,10.017,37.026,34.028,33.016,39.036,38]nonatriaconta-2,4(12),5,7,9,13(39),14,17(37),18,20,23,25(38),26(34),28,30,32,35-heptadecaene (PubChem CID 167404977) has the molecular formula C68H45BN6 and a molecular weight of 956.96 g/mol. Its IUPAC name is 11,27-bis(2,6-dimethylphenyl)-15,23-dinaphthalen-1-yl-11,14,16,22,24,27-hexaza-1-boraundecacyclo[19.15.1.12,13.122,25.04,12.05,10.017,37.026,34.028,33.016,39.036,38]nonatriaconta-2,4(12),5,7,9,13(39),14,17(37),18,20,23,25(38),26(34),28,30,32,35-heptadecaene.

Molecular Properties

• Compound Name: 11,27-bis(2,6-dimethylphenyl)-15,23-dinaphthalen-1-yl-11,14,16,22,24,27-hexaza-1-boraundecacyclo[19.15.1.12,13.122,25.04,12.05,10.017,37.026,34.028,33.016,39.036,38]nonatriaconta-2,4(12),5,7,9,13(39),14,17(37),18,20,23,25(38),26(34),28,30,32,35-heptadecaene
• PubChem CID: 167404977
• Molecular Formula: C68H45BN6
• Molecular Weight: 956.96 g/mol
• Exact Mass: 956.38
• IUPAC Name: 11,27-bis(2,6-dimethylphenyl)-15,23-dinaphthalen-1-yl-11,14,16,22,24,27-hexaza-1-boraundecacyclo[19.15.1.12,13.122,25.04,12.05,10.017,37.026,34.028,33.016,39.036,38]nonatriaconta-2,4(12),5,7,9,13(39),14,17(37),18,20,23,25(38),26(34),28,30,32,35-heptadecaene
• SMILES: Cc1cccc(C)c1-n1c2ccccc2c2cc3c4c(nc(-c5cccc6ccccc56)n4-c4cccc5c4B3c3cc4c6ccccc6n(-c6c(C)cccc6C)c4c4nc(-c6cccc7ccccc67)n-5c34)c21
• InChI: InChI=1S/C68H45BN6/c1-38-18-13-19-39(2)61(38)72-54-32-11-9-28-46(54)50-36-52-65-59(63(50)72)70-67(48-30-15-24-42-22-5-7-26-44(42)48)74(65)56-34-17-35-57-58(56)69(52)53-37-51-47-29-10-12-33-55(47)73(62-40(3)20-14-21-41(62)4)64(51)60-66(53)75(57)68(71-60)49-31-16-25-43-23-6-8-27-45(43)49/h5-37H,1-4H3
• InChIKey: KBHJZRCTLQLQBU-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 45.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.96
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11,27-bis(2,6-dimethylphenyl)-15,23-dinaphthalen-1-yl-11,14,16,22,24,27-hexaza-1-boraundecacyclo[19.15.1.12,13.122,25.04,12.05,10.017,37.026,34.028,33.016,39.036,38]nonatriaconta-2,4(12),5,7,9,13(39),14,17(37),18,20,23,25(38),26(34),28,30,32,35-heptadecaene?

The IUPAC name of 11,27-bis(2,6-dimethylphenyl)-15,23-dinaphthalen-1-yl-11,14,16,22,24,27-hexaza-1-boraundecacyclo[19.15.1.12,13.122,25.04,12.05,10.017,37.026,34.028,33.016,39.036,38]nonatriaconta-2,4(12),5,7,9,13(39),14,17(37),18,20,23,25(38),26(34),28,30,32,35-heptadecaene (CID 167404977) is 11,27-bis(2,6-dimethylphenyl)-15,23-dinaphthalen-1-yl-11,14,16,22,24,27-hexaza-1-boraundecacyclo[19.15.1.12,13.122,25.04,12.05,10.017,37.026,34.028,33.016,39.036,38]nonatriaconta-2,4(12),5,7,9,13(39),14,17(37),18,20,23,25(38),26(34),28,30,32,35-heptadecaene.

What is the SMILES notation for 11,27-bis(2,6-dimethylphenyl)-15,23-dinaphthalen-1-yl-11,14,16,22,24,27-hexaza-1-boraundecacyclo[19.15.1.12,13.122,25.04,12.05,10.017,37.026,34.028,33.016,39.036,38]nonatriaconta-2,4(12),5,7,9,13(39),14,17(37),18,20,23,25(38),26(34),28,30,32,35-heptadecaene?

The canonical SMILES for 11,27-bis(2,6-dimethylphenyl)-15,23-dinaphthalen-1-yl-11,14,16,22,24,27-hexaza-1-boraundecacyclo[19.15.1.12,13.122,25.04,12.05,10.017,37.026,34.028,33.016,39.036,38]nonatriaconta-2,4(12),5,7,9,13(39),14,17(37),18,20,23,25(38),26(34),28,30,32,35-heptadecaene is Cc1cccc(C)c1-n1c2ccccc2c2cc3c4c(nc(-c5cccc6ccccc56)n4-c4cccc5c4B3c3cc4c6ccccc6n(-c6c(C)cccc6C)c4c4nc(-c6cccc7ccccc67)n-5c34)c21.

What is the InChIKey of 11,27-bis(2,6-dimethylphenyl)-15,23-dinaphthalen-1-yl-11,14,16,22,24,27-hexaza-1-boraundecacyclo[19.15.1.12,13.122,25.04,12.05,10.017,37.026,34.028,33.016,39.036,38]nonatriaconta-2,4(12),5,7,9,13(39),14,17(37),18,20,23,25(38),26(34),28,30,32,35-heptadecaene?

The InChIKey is KBHJZRCTLQLQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H45BN6/c1-38-18-13-19-39(2)61(38)72-54-32-11-9-28-46(54)50-36-52-65-59(63(50)72)70-67(48-30-15-24-42-22-5-7-26-44(42)48)74(65)56-34-17-35-57-58(56)69(52)53-37-51-47-29-10-12-33-55(47)73(62-40(3)20-14-21-41(62)4)64(51)60-66(53)75(57)68(71-60)49-31-16-25-43-23-6-8-27-45(43)49/h5-37H,1-4H3.

What are the key properties of 11,27-bis(2,6-dimethylphenyl)-15,23-dinaphthalen-1-yl-11,14,16,22,24,27-hexaza-1-boraundecacyclo[19.15.1.12,13.122,25.04,12.05,10.017,37.026,34.028,33.016,39.036,38]nonatriaconta-2,4(12),5,7,9,13(39),14,17(37),18,20,23,25(38),26(34),28,30,32,35-heptadecaene?

11,27-bis(2,6-dimethylphenyl)-15,23-dinaphthalen-1-yl-11,14,16,22,24,27-hexaza-1-boraundecacyclo[19.15.1.12,13.122,25.04,12.05,10.017,37.026,34.028,33.016,39.036,38]nonatriaconta-2,4(12),5,7,9,13(39),14,17(37),18,20,23,25(38),26(34),28,30,32,35-heptadecaene has a molecular weight of 956.96 g/mol, XLogP of 14.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11,27-bis(2,6-dimethylphenyl)-15,23-dinaphthalen-1-yl-11,14,16,22,24,27-hexaza-1-boraundecacyclo[19.15.1.12,13.122,25.04,12.05,10.017,37.026,34.028,33.016,39.036,38]nonatriaconta-2,4(12),5,7,9,13(39),14,17(37),18,20,23,25(38),26(34),28,30,32,35-heptadecaene is sourced from PubChem (CID 167404977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).