Question 1

What is the IUPAC name of 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)dibenzofuran-1-yl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-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 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)dibenzofuran-1-yl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-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 177067407) is 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)dibenzofuran-1-yl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-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 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)dibenzofuran-1-yl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-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 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)dibenzofuran-1-yl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-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)c1cccc(-c2cc(C(C)(C)C)c3oc4ccccc4c3c2N2c3cc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)cc4N(c4c(-c5cccc(C(C)(C)C)c5)cc(C(C)(C)C)c5oc6ccccc6c45)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc2c43)c1.

Question 3

What is the InChIKey of 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)dibenzofuran-1-yl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-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 UGSGFPUKTOHKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H107BN4O2/c1-115(2,3)80-41-33-39-76(59-80)90-70-94(119(13,14)15)113-108(88-45-27-31-49-106(88)126-113)111(90)124-102-68-84(122-98-47-29-25-43-86(98)92-63-74(51-57-100(92)122)72-35-21-19-22-36-72)53-55-96(102)121-97-56-54-85(123-99-48-30-26-44-87(99)93-64-75(52-58-101(93)123)73-37-23-20-24-38-73)69-103(97)125(105-66-79(65-104(124)110(105)121)78-61-82(117(7,8)9)67-83(62-78)118(10,11)12)112-91(77-40-34-42-81(60-77)116(4,5)6)71-95(120(16,17)18)114-109(112)89-46-28-32-50-107(89)127-114/h19-71H,1-18H3.

Question 4

What are the key properties of 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)dibenzofuran-1-yl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-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

8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)dibenzofuran-1-yl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-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 1648.01 g/mol, XLogP of 31.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)dibenzofuran-1-yl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-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 177067407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)dibenzofuran-1-yl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-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	177067407
Molecular Formula	C120H107BN4O2
Molecular Weight	1648.01 g/mol
Exact Mass	1646.85
IUPAC Name	8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)dibenzofuran-1-yl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-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)c1cccc(-c2cc(C(C)(C)C)c3oc4ccccc4c3c2N2c3cc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)cc4N(c4c(-c5cccc(C(C)(C)C)c5)cc(C(C)(C)C)c5oc6ccccc6c45)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc2c43)c1
InChI	InChI=1S/C120H107BN4O2/c1-115(2,3)80-41-33-39-76(59-80)90-70-94(119(13,14)15)113-108(88-45-27-31-49-106(88)126-113)111(90)124-102-68-84(122-98-47-29-25-43-86(98)92-63-74(51-57-100(92)122)72-35-21-19-22-36-72)53-55-96(102)121-97-56-54-85(123-99-48-30-26-44-87(99)93-64-75(52-58-101(93)123)73-37-23-20-24-38-73)69-103(97)125(105-66-79(65-104(124)110(105)121)78-61-82(117(7,8)9)67-83(62-78)118(10,11)12)112-91(77-40-34-42-81(60-77)116(4,5)6)71-95(120(16,17)18)114-109(112)89-46-28-32-50-107(89)127-114/h19-71H,1-18H3
InChIKey	UGSGFPUKTOHKFG-UHFFFAOYSA-N
XLogP	31.88
TPSA	42.62 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	127
Complexity	—

Rule	Value
MW ≤ 500	1648.01
LogP ≤ 5	31.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)dibenzofuran-1-yl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-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 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)dibenzofuran-1-yl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-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 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)dibenzofuran-1-yl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-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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