8,28-diphenyl-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2,4,6,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene

C42H25BN2O — CID 168775833

About 8,28-diphenyl-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2,4,6,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene

8,28-diphenyl-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2,4,6,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene (PubChem CID 168775833) has the molecular formula C42H25BN2O and a molecular weight of 584.49 g/mol. Its IUPAC name is 8,28-diphenyl-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2,4,6,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene.

Molecular Properties

• Compound Name: 8,28-diphenyl-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2,4,6,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene
• PubChem CID: 168775833
• Molecular Formula: C42H25BN2O
• Molecular Weight: 584.49 g/mol
• Exact Mass: 584.21
• IUPAC Name: 8,28-diphenyl-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2,4,6,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene
• SMILES: c1ccc(-c2ccc3c(c2)c2cccc4c2n3B2c3ccccc3N(c3ccccc3)c3c2c-4cc2c3oc3ccccc32)cc1
• InChI: InChI=1S/C42H25BN2O/c1-3-12-26(13-4-1)27-22-23-36-32(24-27)30-17-11-18-31-33-25-34-29-16-7-10-21-38(29)46-42(34)41-39(33)43(45(36)40(30)31)35-19-8-9-20-37(35)44(41)28-14-5-2-6-15-28/h1-25H
• InChIKey: CSFHHTXOLJDHRA-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.49
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,28-diphenyl-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2,4,6,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene?

The IUPAC name of 8,28-diphenyl-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2,4,6,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene (CID 168775833) is 8,28-diphenyl-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2,4,6,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene.

What is the SMILES notation for 8,28-diphenyl-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2,4,6,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene?

The canonical SMILES for 8,28-diphenyl-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2,4,6,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene is c1ccc(-c2ccc3c(c2)c2cccc4c2n3B2c3ccccc3N(c3ccccc3)c3c2c-4cc2c3oc3ccccc32)cc1.

What is the InChIKey of 8,28-diphenyl-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2,4,6,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene?

The InChIKey is CSFHHTXOLJDHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25BN2O/c1-3-12-26(13-4-1)27-22-23-36-32(24-27)30-17-11-18-31-33-25-34-29-16-7-10-21-38(29)46-42(34)41-39(33)43(45(36)40(30)31)35-19-8-9-20-37(35)44(41)28-14-5-2-6-15-28/h1-25H.

What are the key properties of 8,28-diphenyl-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2,4,6,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene?

8,28-diphenyl-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2,4,6,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene has a molecular weight of 584.49 g/mol, XLogP of 9.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8,28-diphenyl-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2,4,6,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene is sourced from PubChem (CID 168775833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).