Question 1

What is the IUPAC name of 5,17-bis(3-tert-butylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-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?

Accepted Answer

The IUPAC name of 5,17-bis(3-tert-butylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-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 171425746) is 5,17-bis(3-tert-butylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-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.

Question 2

What is the SMILES notation for 5,17-bis(3-tert-butylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-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?

Accepted Answer

The canonical SMILES for 5,17-bis(3-tert-butylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-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)c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)N(c1ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc1)c1cc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cc3c1B2c1ccc(-n2c4ccccc4c4cc(C(C)(C)C)ccc42)cc1N3c1ccc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.

Question 3

What is the InChIKey of 5,17-bis(3-tert-butylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-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?

Accepted Answer

The InChIKey is FFYFSKDIOIJOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H98BN5/c1-103(2,3)73-39-52-96-84(61-73)81-27-19-21-29-92(81)112(96)77-45-49-90-98(63-77)110(75-41-32-68(33-42-75)71-36-47-86-88(59-71)107(11,12)56-54-105(86,7)8)100-65-79(114-94-31-23-18-26-80(94)83-58-70(38-51-95(83)114)67-24-16-15-17-25-67)66-101-102(100)109(90)91-50-46-78(113-93-30-22-20-28-82(93)85-62-74(104(4,5)6)40-53-97(85)113)64-99(91)111(101)76-43-34-69(35-44-76)72-37-48-87-89(60-72)108(13,14)57-55-106(87,9)10/h15-53,58-66H,54-57H2,1-14H3.

Question 4

What are the key properties of 5,17-bis(3-tert-butylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-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?

Accepted Answer

5,17-bis(3-tert-butylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-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 1476.82 g/mol, XLogP of 27.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 5,17-bis(3-tert-butylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-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 171425746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	5,17-bis(3-tert-butylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-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	171425746
Molecular Formula	C108H98BN5
Molecular Weight	1476.82 g/mol
Exact Mass	1475.79
IUPAC Name	5,17-bis(3-tert-butylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-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)c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)N(c1ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc1)c1cc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cc3c1B2c1ccc(-n2c4ccccc4c4cc(C(C)(C)C)ccc42)cc1N3c1ccc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
InChI	InChI=1S/C108H98BN5/c1-103(2,3)73-39-52-96-84(61-73)81-27-19-21-29-92(81)112(96)77-45-49-90-98(63-77)110(75-41-32-68(33-42-75)71-36-47-86-88(59-71)107(11,12)56-54-105(86,7)8)100-65-79(114-94-31-23-18-26-80(94)83-58-70(38-51-95(83)114)67-24-16-15-17-25-67)66-101-102(100)109(90)91-50-46-78(113-93-30-22-20-28-82(93)85-62-74(104(4,5)6)40-53-97(85)113)64-99(91)111(101)76-43-34-69(35-44-76)72-37-48-87-89(60-72)108(13,14)57-55-106(87,9)10/h15-53,58-66H,54-57H2,1-14H3
InChIKey	FFYFSKDIOIJOPB-UHFFFAOYSA-N
XLogP	27.35
TPSA	21.27 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	114
Complexity	—

Rule	Value
MW ≤ 500	1476.82
LogP ≤ 5	27.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

5,17-bis(3-tert-butylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-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

About 5,17-bis(3-tert-butylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-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

Lipinski Rule of Five

Computed Properties (RDKit)

Analyze 5,17-bis(3-tert-butylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-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 with MolForge

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