4,17-dimethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

C36H24BN — CID 168806921

About 4,17-dimethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

4,17-dimethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (PubChem CID 168806921) has the molecular formula C36H24BN and a molecular weight of 481.41 g/mol. Its IUPAC name is 4,17-dimethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 4,17-dimethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
• PubChem CID: 168806921
• Molecular Formula: C36H24BN
• Molecular Weight: 481.41 g/mol
• Exact Mass: 481.20
• IUPAC Name: 4,17-dimethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
• SMILES: Cc1ccc2c(c1)B1c3cc(C)ccc3N(c3ccc4ccc5cccc6ccc3c4c56)c3cccc-2c31
• InChI: InChI=1S/C36H24BN/c1-21-9-15-26-27-7-4-8-33-36(27)37(29(26)19-21)30-20-22(2)10-17-32(30)38(33)31-18-14-25-12-11-23-5-3-6-24-13-16-28(31)35(25)34(23)24/h3-20H,1-2H3
• InChIKey: OISSJBGAFBYEGC-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.41
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,17-dimethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?

The IUPAC name of 4,17-dimethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (CID 168806921) is 4,17-dimethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.

What is the SMILES notation for 4,17-dimethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?

The canonical SMILES for 4,17-dimethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is Cc1ccc2c(c1)B1c3cc(C)ccc3N(c3ccc4ccc5cccc6ccc3c4c56)c3cccc-2c31.

What is the InChIKey of 4,17-dimethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?

The InChIKey is OISSJBGAFBYEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24BN/c1-21-9-15-26-27-7-4-8-33-36(27)37(29(26)19-21)30-20-22(2)10-17-32(30)38(33)31-18-14-25-12-11-23-5-3-6-24-13-16-28(31)35(25)34(23)24/h3-20H,1-2H3.

What are the key properties of 4,17-dimethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?

4,17-dimethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 481.41 g/mol, XLogP of 7.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4,17-dimethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 168806921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).