16-methyl-13-(3-methylphenyl)-10-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene

C38H28BN — CID 174008444

About 16-methyl-13-(3-methylphenyl)-10-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene

16-methyl-13-(3-methylphenyl)-10-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene (PubChem CID 174008444) has the molecular formula C38H28BN and a molecular weight of 509.46 g/mol. Its IUPAC name is 16-methyl-13-(3-methylphenyl)-10-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 16-methyl-13-(3-methylphenyl)-10-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
• PubChem CID: 174008444
• Molecular Formula: C38H28BN
• Molecular Weight: 509.46 g/mol
• Exact Mass: 509.23
• IUPAC Name: 16-methyl-13-(3-methylphenyl)-10-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
• SMILES: Cc1cccc(N2c3cc(C)ccc3B3c4ccccc4-c4cc(-c5cccc(-c6ccccc6)c5)cc2c43)c1
• InChI: InChI=1S/C38H28BN/c1-25-10-8-15-31(20-25)40-36-21-26(2)18-19-35(36)39-34-17-7-6-16-32(34)33-23-30(24-37(40)38(33)39)29-14-9-13-28(22-29)27-11-4-3-5-12-27/h3-24H,1-2H3
• InChIKey: IXARYHQLUMIKMZ-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.46
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-methyl-13-(3-methylphenyl)-10-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?

The IUPAC name of 16-methyl-13-(3-methylphenyl)-10-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene (CID 174008444) is 16-methyl-13-(3-methylphenyl)-10-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene.

What is the SMILES notation for 16-methyl-13-(3-methylphenyl)-10-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?

The canonical SMILES for 16-methyl-13-(3-methylphenyl)-10-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene is Cc1cccc(N2c3cc(C)ccc3B3c4ccccc4-c4cc(-c5cccc(-c6ccccc6)c5)cc2c43)c1.

What is the InChIKey of 16-methyl-13-(3-methylphenyl)-10-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?

The InChIKey is IXARYHQLUMIKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28BN/c1-25-10-8-15-31(20-25)40-36-21-26(2)18-19-35(36)39-34-17-7-6-16-32(34)33-23-30(24-37(40)38(33)39)29-14-9-13-28(22-29)27-11-4-3-5-12-27/h3-24H,1-2H3.

What are the key properties of 16-methyl-13-(3-methylphenyl)-10-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?

16-methyl-13-(3-methylphenyl)-10-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 509.46 g/mol, XLogP of 7.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 16-methyl-13-(3-methylphenyl)-10-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 174008444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).