10,29-diphenyl-9,11,28,30-tetraza-2-boradecacyclo[19.10.1.112,16.02,14.03,8.04,30.09,13.015,20.025,32.027,31]tritriaconta-1(32),3,5,7,10,12,14,16(33),17,19,21,23,25,27(31),28-pentadecaene

C40H21BN4 — CID 156854953

About 10,29-diphenyl-9,11,28,30-tetraza-2-boradecacyclo[19.10.1.112,16.02,14.03,8.04,30.09,13.015,20.025,32.027,31]tritriaconta-1(32),3,5,7,10,12,14,16(33),17,19,21,23,25,27(31),28-pentadecaene

10,29-diphenyl-9,11,28,30-tetraza-2-boradecacyclo[19.10.1.112,16.02,14.03,8.04,30.09,13.015,20.025,32.027,31]tritriaconta-1(32),3,5,7,10,12,14,16(33),17,19,21,23,25,27(31),28-pentadecaene (PubChem CID 156854953) has the molecular formula C40H21BN4 and a molecular weight of 568.45 g/mol. Its IUPAC name is 10,29-diphenyl-9,11,28,30-tetraza-2-boradecacyclo[19.10.1.112,16.02,14.03,8.04,30.09,13.015,20.025,32.027,31]tritriaconta-1(32),3,5,7,10,12,14,16(33),17,19,21,23,25,27(31),28-pentadecaene.

Molecular Properties

• Compound Name: 10,29-diphenyl-9,11,28,30-tetraza-2-boradecacyclo[19.10.1.112,16.02,14.03,8.04,30.09,13.015,20.025,32.027,31]tritriaconta-1(32),3,5,7,10,12,14,16(33),17,19,21,23,25,27(31),28-pentadecaene
• PubChem CID: 156854953
• Molecular Formula: C40H21BN4
• Molecular Weight: 568.45 g/mol
• Exact Mass: 568.19
• IUPAC Name: 10,29-diphenyl-9,11,28,30-tetraza-2-boradecacyclo[19.10.1.112,16.02,14.03,8.04,30.09,13.015,20.025,32.027,31]tritriaconta-1(32),3,5,7,10,12,14,16(33),17,19,21,23,25,27(31),28-pentadecaene
• SMILES: c1ccc(-c2nc3cc4cccc5c4c4c3n2-c2cccc3c2B4c2c4c-5cccc4cc4nc(-c5ccccc5)n-3c24)cc1
• InChI: InChI=1S/C40H21BN4/c1-3-10-22(11-4-1)39-42-28-20-24-14-7-16-26-27-17-8-15-25-21-29-38-36(33(25)27)41-34-30(44(39)37(28)35(41)32(24)26)18-9-19-31(34)45(38)40(43-29)23-12-5-2-6-13-23/h1-21H
• InChIKey: MBUAYFYVCBKTKL-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.45
LogP ≤ 5	7.13
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 10,29-diphenyl-9,11,28,30-tetraza-2-boradecacyclo[19.10.1.112,16.02,14.03,8.04,30.09,13.015,20.025,32.027,31]tritriaconta-1(32),3,5,7,10,12,14,16(33),17,19,21,23,25,27(31),28-pentadecaene?

The IUPAC name of 10,29-diphenyl-9,11,28,30-tetraza-2-boradecacyclo[19.10.1.112,16.02,14.03,8.04,30.09,13.015,20.025,32.027,31]tritriaconta-1(32),3,5,7,10,12,14,16(33),17,19,21,23,25,27(31),28-pentadecaene (CID 156854953) is 10,29-diphenyl-9,11,28,30-tetraza-2-boradecacyclo[19.10.1.112,16.02,14.03,8.04,30.09,13.015,20.025,32.027,31]tritriaconta-1(32),3,5,7,10,12,14,16(33),17,19,21,23,25,27(31),28-pentadecaene.

What is the SMILES notation for 10,29-diphenyl-9,11,28,30-tetraza-2-boradecacyclo[19.10.1.112,16.02,14.03,8.04,30.09,13.015,20.025,32.027,31]tritriaconta-1(32),3,5,7,10,12,14,16(33),17,19,21,23,25,27(31),28-pentadecaene?

The canonical SMILES for 10,29-diphenyl-9,11,28,30-tetraza-2-boradecacyclo[19.10.1.112,16.02,14.03,8.04,30.09,13.015,20.025,32.027,31]tritriaconta-1(32),3,5,7,10,12,14,16(33),17,19,21,23,25,27(31),28-pentadecaene is c1ccc(-c2nc3cc4cccc5c4c4c3n2-c2cccc3c2B4c2c4c-5cccc4cc4nc(-c5ccccc5)n-3c24)cc1.

What is the InChIKey of 10,29-diphenyl-9,11,28,30-tetraza-2-boradecacyclo[19.10.1.112,16.02,14.03,8.04,30.09,13.015,20.025,32.027,31]tritriaconta-1(32),3,5,7,10,12,14,16(33),17,19,21,23,25,27(31),28-pentadecaene?

The InChIKey is MBUAYFYVCBKTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H21BN4/c1-3-10-22(11-4-1)39-42-28-20-24-14-7-16-26-27-17-8-15-25-21-29-38-36(33(25)27)41-34-30(44(39)37(28)35(41)32(24)26)18-9-19-31(34)45(38)40(43-29)23-12-5-2-6-13-23/h1-21H.

What are the key properties of 10,29-diphenyl-9,11,28,30-tetraza-2-boradecacyclo[19.10.1.112,16.02,14.03,8.04,30.09,13.015,20.025,32.027,31]tritriaconta-1(32),3,5,7,10,12,14,16(33),17,19,21,23,25,27(31),28-pentadecaene?

10,29-diphenyl-9,11,28,30-tetraza-2-boradecacyclo[19.10.1.112,16.02,14.03,8.04,30.09,13.015,20.025,32.027,31]tritriaconta-1(32),3,5,7,10,12,14,16(33),17,19,21,23,25,27(31),28-pentadecaene has a molecular weight of 568.45 g/mol, XLogP of 7.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10,29-diphenyl-9,11,28,30-tetraza-2-boradecacyclo[19.10.1.112,16.02,14.03,8.04,30.09,13.015,20.025,32.027,31]tritriaconta-1(32),3,5,7,10,12,14,16(33),17,19,21,23,25,27(31),28-pentadecaene is sourced from PubChem (CID 156854953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).