11-(8a-methyl-1H-naphthalen-1-yl)-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-nonaene

C29H21BO2 — CID 147128486

About 11-(8a-methyl-1H-naphthalen-1-yl)-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-nonaene

11-(8a-methyl-1H-naphthalen-1-yl)-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-nonaene (PubChem CID 147128486) has the molecular formula C29H21BO2 and a molecular weight of 412.30 g/mol. Its IUPAC name is 11-(8a-methyl-1H-naphthalen-1-yl)-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-nonaene.

Molecular Properties

• Compound Name: 11-(8a-methyl-1H-naphthalen-1-yl)-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-nonaene
• PubChem CID: 147128486
• Molecular Formula: C29H21BO2
• Molecular Weight: 412.30 g/mol
• Exact Mass: 412.16
• IUPAC Name: 11-(8a-methyl-1H-naphthalen-1-yl)-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-nonaene
• SMILES: CC12C=CC=CC1=CC=CC2c1cc2c3c(c1)Oc1ccccc1B3c1ccccc1O2
• InChI: InChI=1S/C29H21BO2/c1-29-16-7-6-9-20(29)10-8-11-21(29)19-17-26-28-27(18-19)32-25-15-5-3-13-23(25)30(28)22-12-2-4-14-24(22)31-26/h2-18,21H,1H3
• InChIKey: BPTACGQLAIMJAS-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.30
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(8a-methyl-1H-naphthalen-1-yl)-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-nonaene?

The IUPAC name of 11-(8a-methyl-1H-naphthalen-1-yl)-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-nonaene (CID 147128486) is 11-(8a-methyl-1H-naphthalen-1-yl)-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-nonaene.

What is the SMILES notation for 11-(8a-methyl-1H-naphthalen-1-yl)-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-nonaene?

The canonical SMILES for 11-(8a-methyl-1H-naphthalen-1-yl)-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-nonaene is CC12C=CC=CC1=CC=CC2c1cc2c3c(c1)Oc1ccccc1B3c1ccccc1O2.

What is the InChIKey of 11-(8a-methyl-1H-naphthalen-1-yl)-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-nonaene?

The InChIKey is BPTACGQLAIMJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BO2/c1-29-16-7-6-9-20(29)10-8-11-21(29)19-17-26-28-27(18-19)32-25-15-5-3-13-23(25)30(28)22-12-2-4-14-24(22)31-26/h2-18,21H,1H3.

What are the key properties of 11-(8a-methyl-1H-naphthalen-1-yl)-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-nonaene?

11-(8a-methyl-1H-naphthalen-1-yl)-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-nonaene has a molecular weight of 412.30 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(8a-methyl-1H-naphthalen-1-yl)-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-nonaene is sourced from PubChem (CID 147128486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).