4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-(10,10-dimethyl-9H-anthracen-9-yl)-14-(3,5,5,8,8-pentamethyl-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(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

C69H75BN2O — CID 164708843

About 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-(10,10-dimethyl-9H-anthracen-9-yl)-14-(3,5,5,8,8-pentamethyl-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(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-(10,10-dimethyl-9H-anthracen-9-yl)-14-(3,5,5,8,8-pentamethyl-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(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (PubChem CID 164708843) has the molecular formula C69H75BN2O and a molecular weight of 959.18 g/mol. Its IUPAC name is 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-(10,10-dimethyl-9H-anthracen-9-yl)-14-(3,5,5,8,8-pentamethyl-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(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-(10,10-dimethyl-9H-anthracen-9-yl)-14-(3,5,5,8,8-pentamethyl-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(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
• PubChem CID: 164708843
• Molecular Formula: C69H75BN2O
• Molecular Weight: 959.18 g/mol
• Exact Mass: 958.60
• IUPAC Name: 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-(10,10-dimethyl-9H-anthracen-9-yl)-14-(3,5,5,8,8-pentamethyl-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(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
• SMILES: Cc1cc2c(cc1N1c3cc(C4c5ccccc5C(C)(C)c5ccccc54)cc4c3B(c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3)c3oc4ccc(C(C)(C)C)cc4c31)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C69H75BN2O/c1-41-35-52-53(68(13,14)34-33-67(52,11)12)40-56(41)72-58-37-42(60-47-21-17-19-23-50(47)69(15,16)51-24-20-18-22-48(51)60)36-57-61(58)70(63-62(72)49-38-44(65(5,6)7)28-32-59(49)73-63)54-39-45(66(8,9)10)27-31-55(54)71(57)46-29-25-43(26-30-46)64(2,3)4/h17-32,35-40,60H,33-34H2,1-16H3
• InChIKey: XLDDIVLSKNABOK-UHFFFAOYSA-N
• XLogP: 16.88
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.18
LogP ≤ 5	16.88
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 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-(10,10-dimethyl-9H-anthracen-9-yl)-14-(3,5,5,8,8-pentamethyl-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(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The IUPAC name of 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-(10,10-dimethyl-9H-anthracen-9-yl)-14-(3,5,5,8,8-pentamethyl-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(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (CID 164708843) is 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-(10,10-dimethyl-9H-anthracen-9-yl)-14-(3,5,5,8,8-pentamethyl-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(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

What is the SMILES notation for 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-(10,10-dimethyl-9H-anthracen-9-yl)-14-(3,5,5,8,8-pentamethyl-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(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The canonical SMILES for 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-(10,10-dimethyl-9H-anthracen-9-yl)-14-(3,5,5,8,8-pentamethyl-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(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is Cc1cc2c(cc1N1c3cc(C4c5ccccc5C(C)(C)c5ccccc54)cc4c3B(c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3)c3oc4ccc(C(C)(C)C)cc4c31)C(C)(C)CCC2(C)C.

What is the InChIKey of 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-(10,10-dimethyl-9H-anthracen-9-yl)-14-(3,5,5,8,8-pentamethyl-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(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The InChIKey is XLDDIVLSKNABOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H75BN2O/c1-41-35-52-53(68(13,14)34-33-67(52,11)12)40-56(41)72-58-37-42(60-47-21-17-19-23-50(47)69(15,16)51-24-20-18-22-48(51)60)36-57-61(58)70(63-62(72)49-38-44(65(5,6)7)28-32-59(49)73-63)54-39-45(66(8,9)10)27-31-55(54)71(57)46-29-25-43(26-30-46)64(2,3)4/h17-32,35-40,60H,33-34H2,1-16H3.

What are the key properties of 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-(10,10-dimethyl-9H-anthracen-9-yl)-14-(3,5,5,8,8-pentamethyl-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(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-(10,10-dimethyl-9H-anthracen-9-yl)-14-(3,5,5,8,8-pentamethyl-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(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene has a molecular weight of 959.18 g/mol, XLogP of 16.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-(10,10-dimethyl-9H-anthracen-9-yl)-14-(3,5,5,8,8-pentamethyl-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(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is sourced from PubChem (CID 164708843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).