14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,9-dimethylacridin-10-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C101H77BN4O — CID 172518582

About 14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,9-dimethylacridin-10-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,9-dimethylacridin-10-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 172518582) has the molecular formula C101H77BN4O and a molecular weight of 1373.57 g/mol. Its IUPAC name is 14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,9-dimethylacridin-10-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,9-dimethylacridin-10-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 172518582
• Molecular Formula: C101H77BN4O
• Molecular Weight: 1373.57 g/mol
• Exact Mass: 1372.62
• IUPAC Name: 14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,9-dimethylacridin-10-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(N4c5ccccc5C(C)(C)c5ccccc54)ccc3B3c4ccc(N5c6ccccc6C(C)(C)c6ccccc65)cc4Oc4cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5N6c5ccccc5)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C101H77BN4O/c1-98(2,3)68-60-74(64-31-11-8-12-32-64)97(75(61-68)65-33-13-9-14-34-65)106-92-62-70(104-86-46-26-21-41-78(86)99(4,5)79-42-22-27-47-87(79)104)52-54-84(92)102-85-55-53-71(105-88-48-28-23-43-80(88)100(6,7)81-44-24-29-49-89(81)105)63-94(85)107-95-59-67(58-93(106)96(95)102)66-51-56-91-83(57-66)101(76-39-19-17-37-72(76)73-38-18-20-40-77(73)101)82-45-25-30-50-90(82)103(91)69-35-15-10-16-36-69/h8-63H,1-7H3
• InChIKey: PIRRJQMGDLJPGM-UHFFFAOYSA-N
• XLogP: 24.75
• TPSA: 22.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1373.57
LogP ≤ 5	24.75
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 14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,9-dimethylacridin-10-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,9-dimethylacridin-10-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 172518582) is 14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,9-dimethylacridin-10-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,9-dimethylacridin-10-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,9-dimethylacridin-10-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(N4c5ccccc5C(C)(C)c5ccccc54)ccc3B3c4ccc(N5c6ccccc6C(C)(C)c6ccccc65)cc4Oc4cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5N6c5ccccc5)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,9-dimethylacridin-10-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is PIRRJQMGDLJPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H77BN4O/c1-98(2,3)68-60-74(64-31-11-8-12-32-64)97(75(61-68)65-33-13-9-14-34-65)106-92-62-70(104-86-46-26-21-41-78(86)99(4,5)79-42-22-27-47-87(79)104)52-54-84(92)102-85-55-53-71(105-88-48-28-23-43-80(88)100(6,7)81-44-24-29-49-89(81)105)63-94(85)107-95-59-67(58-93(106)96(95)102)66-51-56-91-83(57-66)101(76-39-19-17-37-72(76)73-38-18-20-40-77(73)101)82-45-25-30-50-90(82)103(91)69-35-15-10-16-36-69/h8-63H,1-7H3.

What are the key properties of 14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,9-dimethylacridin-10-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,9-dimethylacridin-10-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1373.57 g/mol, XLogP of 24.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,9-dimethylacridin-10-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 172518582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).