14-phenyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene

C40H35BN2O — CID 175628055

About 14-phenyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene

14-phenyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene (PubChem CID 175628055) has the molecular formula C40H35BN2O and a molecular weight of 570.55 g/mol. Its IUPAC name is 14-phenyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene.

Molecular Properties

• Compound Name: 14-phenyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene
• PubChem CID: 175628055
• Molecular Formula: C40H35BN2O
• Molecular Weight: 570.55 g/mol
• Exact Mass: 570.28
• IUPAC Name: 14-phenyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene
• SMILES: CC1(C)CCC(C)(C)c2cc(N3c4ccccc4B4c5oc6ccccc6c5N(c5ccccc5)c5cccc3c54)ccc21
• InChI: InChI=1S/C40H35BN2O/c1-39(2)23-24-40(3,4)30-25-27(21-22-29(30)39)42-32-17-10-9-16-31(32)41-36-33(42)18-12-19-34(36)43(26-13-6-5-7-14-26)37-28-15-8-11-20-35(28)44-38(37)41/h5-22,25H,23-24H2,1-4H3
• InChIKey: UZUWDUJSRANAQU-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.55
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene?

The IUPAC name of 14-phenyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene (CID 175628055) is 14-phenyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene.

What is the SMILES notation for 14-phenyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene?

The canonical SMILES for 14-phenyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene is CC1(C)CCC(C)(C)c2cc(N3c4ccccc4B4c5oc6ccccc6c5N(c5ccccc5)c5cccc3c54)ccc21.

What is the InChIKey of 14-phenyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene?

The InChIKey is UZUWDUJSRANAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35BN2O/c1-39(2)23-24-40(3,4)30-25-27(21-22-29(30)39)42-32-17-10-9-16-31(32)41-36-33(42)18-12-19-34(36)43(26-13-6-5-7-14-26)37-28-15-8-11-20-35(28)44-38(37)41/h5-22,25H,23-24H2,1-4H3.

What are the key properties of 14-phenyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene?

14-phenyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene has a molecular weight of 570.55 g/mol, XLogP of 8.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene is sourced from PubChem (CID 175628055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).