13-[4-(10,10-dimethyl-5-phenylbenzo[b][1]benzoborinin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

C48H34BN5 — CID 159287227

About 13-[4-(10,10-dimethyl-5-phenylbenzo[b][1]benzoborinin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

13-[4-(10,10-dimethyl-5-phenylbenzo[b][1]benzoborinin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (PubChem CID 159287227) has the molecular formula C48H34BN5 and a molecular weight of 691.65 g/mol. Its IUPAC name is 13-[4-(10,10-dimethyl-5-phenylbenzo[b][1]benzoborinin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 13-[4-(10,10-dimethyl-5-phenylbenzo[b][1]benzoborinin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
• PubChem CID: 159287227
• Molecular Formula: C48H34BN5
• Molecular Weight: 691.65 g/mol
• Exact Mass: 691.29
• IUPAC Name: 13-[4-(10,10-dimethyl-5-phenylbenzo[b][1]benzoborinin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
• SMILES: CC1(C)c2ccccc2B(c2ccccc2)c2ccc(-c3nc(-c4ccccc4)nc(N4c5ccccc5-n5c6ccccc6c6cccc4c65)n3)cc21
• InChI: InChI=1S/C48H34BN5/c1-48(2)36-22-10-11-23-38(36)49(33-18-7-4-8-19-33)39-29-28-32(30-37(39)48)46-50-45(31-16-5-3-6-17-31)51-47(52-46)54-42-26-14-13-25-41(42)53-40-24-12-9-20-34(40)35-21-15-27-43(54)44(35)53/h3-30H,1-2H3
• InChIKey: IQVMAZWBIOANIL-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.65
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[4-(10,10-dimethyl-5-phenylbenzo[b][1]benzoborinin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The IUPAC name of 13-[4-(10,10-dimethyl-5-phenylbenzo[b][1]benzoborinin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (CID 159287227) is 13-[4-(10,10-dimethyl-5-phenylbenzo[b][1]benzoborinin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

What is the SMILES notation for 13-[4-(10,10-dimethyl-5-phenylbenzo[b][1]benzoborinin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The canonical SMILES for 13-[4-(10,10-dimethyl-5-phenylbenzo[b][1]benzoborinin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is CC1(C)c2ccccc2B(c2ccccc2)c2ccc(-c3nc(-c4ccccc4)nc(N4c5ccccc5-n5c6ccccc6c6cccc4c65)n3)cc21.

What is the InChIKey of 13-[4-(10,10-dimethyl-5-phenylbenzo[b][1]benzoborinin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The InChIKey is IQVMAZWBIOANIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34BN5/c1-48(2)36-22-10-11-23-38(36)49(33-18-7-4-8-19-33)39-29-28-32(30-37(39)48)46-50-45(31-16-5-3-6-17-31)51-47(52-46)54-42-26-14-13-25-41(42)53-40-24-12-9-20-34(40)35-21-15-27-43(54)44(35)53/h3-30H,1-2H3.

What are the key properties of 13-[4-(10,10-dimethyl-5-phenylbenzo[b][1]benzoborinin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

13-[4-(10,10-dimethyl-5-phenylbenzo[b][1]benzoborinin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene has a molecular weight of 691.65 g/mol, XLogP of 9.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-(10,10-dimethyl-5-phenylbenzo[b][1]benzoborinin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 159287227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).