13-(4,10c-dihydropyren-2-yl)-4-methyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C35H24BN — CID 168806961

About 13-(4,10c-dihydropyren-2-yl)-4-methyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

13-(4,10c-dihydropyren-2-yl)-4-methyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 168806961) has the molecular formula C35H24BN and a molecular weight of 469.40 g/mol. Its IUPAC name is 13-(4,10c-dihydropyren-2-yl)-4-methyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 13-(4,10c-dihydropyren-2-yl)-4-methyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• PubChem CID: 168806961
• Molecular Formula: C35H24BN
• Molecular Weight: 469.40 g/mol
• Exact Mass: 469.20
• IUPAC Name: 13-(4,10c-dihydropyren-2-yl)-4-methyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• SMILES: Cc1ccc2c(c1)B1c3ccccc3N(c3cc4c5c(c3)CC=C3C=CC=C(C=C4)C35)c3cccc-2c31
• InChI: InChI=1S/C35H24BN/c1-21-12-17-27-28-8-5-11-32-35(28)36(30(27)18-21)29-9-2-3-10-31(29)37(32)26-19-24-15-13-22-6-4-7-23-14-16-25(20-26)34(24)33(22)23/h2-15,17-20,33H,16H2,1H3
• InChIKey: MGHXLUCASNOTCJ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.40
LogP ≤ 5	6.36
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 13-(4,10c-dihydropyren-2-yl)-4-methyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The IUPAC name of 13-(4,10c-dihydropyren-2-yl)-4-methyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 168806961) is 13-(4,10c-dihydropyren-2-yl)-4-methyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

What is the SMILES notation for 13-(4,10c-dihydropyren-2-yl)-4-methyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The canonical SMILES for 13-(4,10c-dihydropyren-2-yl)-4-methyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is Cc1ccc2c(c1)B1c3ccccc3N(c3cc4c5c(c3)CC=C3C=CC=C(C=C4)C35)c3cccc-2c31.

What is the InChIKey of 13-(4,10c-dihydropyren-2-yl)-4-methyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The InChIKey is MGHXLUCASNOTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24BN/c1-21-12-17-27-28-8-5-11-32-35(28)36(30(27)18-21)29-9-2-3-10-31(29)37(32)26-19-24-15-13-22-6-4-7-23-14-16-25(20-26)34(24)33(22)23/h2-15,17-20,33H,16H2,1H3.

What are the key properties of 13-(4,10c-dihydropyren-2-yl)-4-methyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

13-(4,10c-dihydropyren-2-yl)-4-methyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 469.40 g/mol, XLogP of 6.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4,10c-dihydropyren-2-yl)-4-methyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 168806961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).