13-(4,10c-dihydropyren-2-yl)-5-(2-phenylphenyl)-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

C46H30BN — CID 168807051

About 13-(4,10c-dihydropyren-2-yl)-5-(2-phenylphenyl)-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)-5-(2-phenylphenyl)-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 168807051) has the molecular formula C46H30BN and a molecular weight of 607.57 g/mol. Its IUPAC name is 13-(4,10c-dihydropyren-2-yl)-5-(2-phenylphenyl)-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)-5-(2-phenylphenyl)-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: 168807051
• Molecular Formula: C46H30BN
• Molecular Weight: 607.57 g/mol
• Exact Mass: 607.25
• IUPAC Name: 13-(4,10c-dihydropyren-2-yl)-5-(2-phenylphenyl)-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: C1=CC2=CCc3cc(N4c5ccccc5B5c6ccc(-c7ccccc7-c7ccccc7)cc6-c6cccc4c65)cc4c3C2C(=C1)C=C4
• InChI: InChI=1S/C46H30BN/c1-2-10-29(11-3-1)36-14-4-5-15-37(36)32-24-25-40-39(28-32)38-16-9-19-43-46(38)47(40)41-17-6-7-18-42(41)48(43)35-26-33-22-20-30-12-8-13-31-21-23-34(27-35)45(33)44(30)31/h1-22,24-28,44H,23H2
• InChIKey: YUQLFDLUHIAONU-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.57
LogP ≤ 5	9.39
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)-5-(2-phenylphenyl)-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)-5-(2-phenylphenyl)-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 168807051) is 13-(4,10c-dihydropyren-2-yl)-5-(2-phenylphenyl)-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)-5-(2-phenylphenyl)-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)-5-(2-phenylphenyl)-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 C1=CC2=CCc3cc(N4c5ccccc5B5c6ccc(-c7ccccc7-c7ccccc7)cc6-c6cccc4c65)cc4c3C2C(=C1)C=C4.

What is the InChIKey of 13-(4,10c-dihydropyren-2-yl)-5-(2-phenylphenyl)-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 YUQLFDLUHIAONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30BN/c1-2-10-29(11-3-1)36-14-4-5-15-37(36)32-24-25-40-39(28-32)38-16-9-19-43-46(38)47(40)41-17-6-7-18-42(41)48(43)35-26-33-22-20-30-12-8-13-31-21-23-34(27-35)45(33)44(30)31/h1-22,24-28,44H,23H2.

What are the key properties of 13-(4,10c-dihydropyren-2-yl)-5-(2-phenylphenyl)-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)-5-(2-phenylphenyl)-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 607.57 g/mol, XLogP of 9.39, 3 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)-5-(2-phenylphenyl)-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 168807051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).