8-cyclohexa-1,5-dien-1-yl-11-(1-cyclohexa-1,3-dien-1-yl-1-phenylethyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C44H37BN2 — CID 174082083

About 8-cyclohexa-1,5-dien-1-yl-11-(1-cyclohexa-1,3-dien-1-yl-1-phenylethyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

8-cyclohexa-1,5-dien-1-yl-11-(1-cyclohexa-1,3-dien-1-yl-1-phenylethyl)-14-phenyl-8,14-diaza-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 174082083) has the molecular formula C44H37BN2 and a molecular weight of 604.61 g/mol. Its IUPAC name is 8-cyclohexa-1,5-dien-1-yl-11-(1-cyclohexa-1,3-dien-1-yl-1-phenylethyl)-14-phenyl-8,14-diaza-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: 8-cyclohexa-1,5-dien-1-yl-11-(1-cyclohexa-1,3-dien-1-yl-1-phenylethyl)-14-phenyl-8,14-diaza-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: 174082083
• Molecular Formula: C44H37BN2
• Molecular Weight: 604.61 g/mol
• Exact Mass: 604.30
• IUPAC Name: 8-cyclohexa-1,5-dien-1-yl-11-(1-cyclohexa-1,3-dien-1-yl-1-phenylethyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: CC(C1=CC=CCC1)(c1ccccc1)c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1ccccc1N2C1=CCCC=C1
• InChI: InChI=1S/C44H37BN2/c1-44(32-18-6-2-7-19-32,33-20-8-3-9-21-33)34-30-41-43-42(31-34)47(36-24-12-5-13-25-36)40-29-17-15-27-38(40)45(43)37-26-14-16-28-39(37)46(41)35-22-10-4-11-23-35/h2-4,6-8,10-12,14-20,22-31H,5,9,13,21H2,1H3
• InChIKey: WOYYNMDYWXNGPD-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.61
LogP ≤ 5	9.25
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 8-cyclohexa-1,5-dien-1-yl-11-(1-cyclohexa-1,3-dien-1-yl-1-phenylethyl)-14-phenyl-8,14-diaza-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 8-cyclohexa-1,5-dien-1-yl-11-(1-cyclohexa-1,3-dien-1-yl-1-phenylethyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 174082083) is 8-cyclohexa-1,5-dien-1-yl-11-(1-cyclohexa-1,3-dien-1-yl-1-phenylethyl)-14-phenyl-8,14-diaza-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 8-cyclohexa-1,5-dien-1-yl-11-(1-cyclohexa-1,3-dien-1-yl-1-phenylethyl)-14-phenyl-8,14-diaza-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 8-cyclohexa-1,5-dien-1-yl-11-(1-cyclohexa-1,3-dien-1-yl-1-phenylethyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC(C1=CC=CCC1)(c1ccccc1)c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1ccccc1N2C1=CCCC=C1.

What is the InChIKey of 8-cyclohexa-1,5-dien-1-yl-11-(1-cyclohexa-1,3-dien-1-yl-1-phenylethyl)-14-phenyl-8,14-diaza-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 WOYYNMDYWXNGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37BN2/c1-44(32-18-6-2-7-19-32,33-20-8-3-9-21-33)34-30-41-43-42(31-34)47(36-24-12-5-13-25-36)40-29-17-15-27-38(40)45(43)37-26-14-16-28-39(37)46(41)35-22-10-4-11-23-35/h2-4,6-8,10-12,14-20,22-31H,5,9,13,21H2,1H3.

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

8-cyclohexa-1,5-dien-1-yl-11-(1-cyclohexa-1,3-dien-1-yl-1-phenylethyl)-14-phenyl-8,14-diaza-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 604.61 g/mol, XLogP of 9.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclohexa-1,5-dien-1-yl-11-(1-cyclohexa-1,3-dien-1-yl-1-phenylethyl)-14-phenyl-8,14-diaza-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 174082083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).