Question 1

What is the IUPAC name of 14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-17-(9H-fluoren-9-yl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

Accepted Answer

The IUPAC name of 14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-17-(9H-fluoren-9-yl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 171443615) is 14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-17-(9H-fluoren-9-yl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Question 2

What is the SMILES notation for 14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-17-(9H-fluoren-9-yl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

Accepted Answer

The canonical SMILES for 14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-17-(9H-fluoren-9-yl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1ccc(-c2ccc3c(c2)B2c4ccc(C5c6ccccc6-c6ccccc65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5cccc6c5C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc(c42)N3c2c(-c3ccccc3)cccc2-c2ccccc2)cc1.

Question 3

What is the InChIKey of 14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-17-(9H-fluoren-9-yl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

Accepted Answer

The InChIKey is VDUWXANQTSFGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H79BN2/c1-104(2,3)75-57-53-67(54-58-75)72-56-60-95-94(61-72)107-93-59-55-73(99-85-44-21-19-39-80(85)81-40-20-22-45-86(81)99)62-96(93)109(103-88(70-35-15-9-16-36-70)65-76(105(4,5)6)66-89(103)71-37-17-10-18-38-71)98-64-74(63-97(101(98)107)108(95)102-78(68-31-11-7-12-32-68)47-30-48-79(102)69-33-13-8-14-34-69)77-46-29-49-87-84-43-25-28-52-92(84)106(100(77)87)90-50-26-23-41-82(90)83-42-24-27-51-91(83)106/h7-66,99H,1-6H3.

Question 4

What are the key properties of 14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-17-(9H-fluoren-9-yl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

Accepted Answer

14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-17-(9H-fluoren-9-yl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1391.62 g/mol, XLogP of 25.87, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-17-(9H-fluoren-9-yl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 171443615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-17-(9H-fluoren-9-yl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
PubChem CID	171443615
Molecular Formula	C106H79BN2
Molecular Weight	1391.62 g/mol
Exact Mass	1390.63
IUPAC Name	14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-17-(9H-fluoren-9-yl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILES	CC(C)(C)c1ccc(-c2ccc3c(c2)B2c4ccc(C5c6ccccc6-c6ccccc65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5cccc6c5C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc(c42)N3c2c(-c3ccccc3)cccc2-c2ccccc2)cc1
InChI	InChI=1S/C106H79BN2/c1-104(2,3)75-57-53-67(54-58-75)72-56-60-95-94(61-72)107-93-59-55-73(99-85-44-21-19-39-80(85)81-40-20-22-45-86(81)99)62-96(93)109(103-88(70-35-15-9-16-36-70)65-76(105(4,5)6)66-89(103)71-37-17-10-18-38-71)98-64-74(63-97(101(98)107)108(95)102-78(68-31-11-7-12-32-68)47-30-48-79(102)69-33-13-8-14-34-69)77-46-29-49-87-84-43-25-28-52-92(84)106(100(77)87)90-50-26-23-41-82(90)83-42-24-27-51-91(83)106/h7-66,99H,1-6H3
InChIKey	VDUWXANQTSFGJD-UHFFFAOYSA-N
XLogP	25.87
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	9
Heavy Atoms	109
Complexity	—

Rule	Value
MW ≤ 500	1391.62
LogP ≤ 5	25.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-17-(9H-fluoren-9-yl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

About 14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-17-(9H-fluoren-9-yl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Analyze 14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-17-(9H-fluoren-9-yl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene with MolForge

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