Question 1

What is the IUPAC name of 14-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-(2,4-diphenylphenyl)-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 14-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-(2,4-diphenylphenyl)-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 176586045) is 14-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-(2,4-diphenylphenyl)-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 14-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-(2,4-diphenylphenyl)-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 14-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-(2,4-diphenylphenyl)-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)c1cc(-c2ccc3c(c2)N(c2cccc4c2sc2c(-c5ccc6sc7ccccc7c6c5)cccc24)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2ccc(-c3ccccc3)cc2-c2ccccc2)cc(C(C)(C)C)c1.

Question 3

What is the InChIKey of 14-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-(2,4-diphenylphenyl)-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 HNDUJMIOFCAMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H100BN3S2/c1-103(2,3)73-42-48-91-85(62-73)86-63-74(104(4,5)6)43-49-92(86)110(91)79-44-46-89-95(64-79)111(90-47-40-67(65-29-21-19-22-30-65)55-84(90)66-31-23-20-24-32-66)96-58-72(71-53-77(107(13,14)15)61-78(54-71)108(16,17)18)59-97-100(96)109(89)88-45-39-68(70-51-75(105(7,8)9)60-76(52-70)106(10,11)12)57-94(88)112(97)93-37-28-36-83-82-35-27-34-80(101(82)114-102(83)93)69-41-50-99-87(56-69)81-33-25-26-38-98(81)113-99/h19-64H,1-18H3.

Question 4

What are the key properties of 14-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-(2,4-diphenylphenyl)-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

14-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-(2,4-diphenylphenyl)-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 1514.95 g/mol, XLogP of 29.72, 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 14-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-(2,4-diphenylphenyl)-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 176586045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	14-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-(2,4-diphenylphenyl)-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	176586045
Molecular Formula	C108H100BN3S2
Molecular Weight	1514.95 g/mol
Exact Mass	1513.75
IUPAC Name	14-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-(2,4-diphenylphenyl)-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)c1cc(-c2ccc3c(c2)N(c2cccc4c2sc2c(-c5ccc6sc7ccccc7c6c5)cccc24)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2ccc(-c3ccccc3)cc2-c2ccccc2)cc(C(C)(C)C)c1
InChI	InChI=1S/C108H100BN3S2/c1-103(2,3)73-42-48-91-85(62-73)86-63-74(104(4,5)6)43-49-92(86)110(91)79-44-46-89-95(64-79)111(90-47-40-67(65-29-21-19-22-30-65)55-84(90)66-31-23-20-24-32-66)96-58-72(71-53-77(107(13,14)15)61-78(54-71)108(16,17)18)59-97-100(96)109(89)88-45-39-68(70-51-75(105(7,8)9)60-76(52-70)106(10,11)12)57-94(88)112(97)93-37-28-36-83-82-35-27-34-80(101(82)114-102(83)93)69-41-50-99-87(56-69)81-33-25-26-38-98(81)113-99/h19-64H,1-18H3
InChIKey	HNDUJMIOFCAMKR-UHFFFAOYSA-N
XLogP	29.72
TPSA	11.41 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	114
Complexity	—

Rule	Value
MW ≤ 500	1514.95
LogP ≤ 5	29.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

14-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-(2,4-diphenylphenyl)-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 14-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-(2,4-diphenylphenyl)-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 14-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-8-(2,4-diphenylphenyl)-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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