2-[3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine

C49H30BN3O2 — CID 153293342

About 2-[3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine

2-[3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine (PubChem CID 153293342) has the molecular formula C49H30BN3O2 and a molecular weight of 703.61 g/mol. Its IUPAC name is 2-[3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 153293342
• Molecular Formula: C49H30BN3O2
• Molecular Weight: 703.61 g/mol
• Exact Mass: 703.24
• IUPAC Name: 2-[3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3cccc(-c4cccc(-c5cc6c7c(c5)Oc5ccccc5B7c5ccccc5O6)c4)c3)nc(-c3cccc4ccccc34)n2)cc1
• InChI: InChI=1S/C49H30BN3O2/c1-2-14-32(15-3-1)47-51-48(53-49(52-47)39-22-12-16-31-13-4-5-21-38(31)39)36-20-11-18-34(28-36)33-17-10-19-35(27-33)37-29-44-46-45(30-37)55-43-26-9-7-24-41(43)50(46)40-23-6-8-25-42(40)54-44/h1-30H
• InChIKey: SCZDZYZAHLZQEL-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.61
LogP ≤ 5	10.09
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 2-[3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine (CID 153293342) is 2-[3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3cccc(-c4cccc(-c5cc6c7c(c5)Oc5ccccc5B7c5ccccc5O6)c4)c3)nc(-c3cccc4ccccc34)n2)cc1.

What is the InChIKey of 2-[3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine?

The InChIKey is SCZDZYZAHLZQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30BN3O2/c1-2-14-32(15-3-1)47-51-48(53-49(52-47)39-22-12-16-31-13-4-5-21-38(31)39)36-20-11-18-34(28-36)33-17-10-19-35(27-33)37-29-44-46-45(30-37)55-43-26-9-7-24-41(43)50(46)40-23-6-8-25-42(40)54-44/h1-30H.

What are the key properties of 2-[3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine?

2-[3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine has a molecular weight of 703.61 g/mol, XLogP of 10.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 153293342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).