Question 1

What is the IUPAC name of 5-(4-tert-butylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene?

Accepted Answer

The IUPAC name of 5-(4-tert-butylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene (CID 171425664) is 5-(4-tert-butylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene.

Question 2

What is the SMILES notation for 5-(4-tert-butylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene?

Accepted Answer

The canonical SMILES for 5-(4-tert-butylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1ccc(-c2ccc3c(c2)N(c2ccc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)cc2)c2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc2)cc1.

Question 3

What is the InChIKey of 5-(4-tert-butylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene?

Accepted Answer

The InChIKey is ZJGPDRYQZOFCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H115BN4/c1-100(2,3)72-33-24-66(25-34-72)71-32-46-89-95(58-71)110(77-39-26-67(27-40-77)69-30-44-85-87(56-69)107(20,21)54-52-105(85,16)17)97-64-80(113-93-50-37-75(103(10,11)12)61-83(93)84-62-76(104(13,14)15)38-51-94(84)113)65-98-99(97)109(89)90-47-43-79(112-91-48-35-73(101(4,5)6)59-81(91)82-60-74(102(7,8)9)36-49-92(82)112)63-96(90)111(98)78-41-28-68(29-42-78)70-31-45-86-88(57-70)108(22,23)55-53-106(86,18)19/h24-51,56-65H,52-55H2,1-23H3.

Question 4

What are the key properties of 5-(4-tert-butylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene?

Accepted Answer

5-(4-tert-butylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene has a molecular weight of 1479.95 g/mol, XLogP of 28.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 5-(4-tert-butylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 171425664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	5-(4-tert-butylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene
PubChem CID	171425664
Molecular Formula	C108H115BN4
Molecular Weight	1479.95 g/mol
Exact Mass	1478.92
IUPAC Name	5-(4-tert-butylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene
SMILES	CC(C)(C)c1ccc(-c2ccc3c(c2)N(c2ccc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)cc2)c2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc2)cc1
InChI	InChI=1S/C108H115BN4/c1-100(2,3)72-33-24-66(25-34-72)71-32-46-89-95(58-71)110(77-39-26-67(27-40-77)69-30-44-85-87(56-69)107(20,21)54-52-105(85,16)17)97-64-80(113-93-50-37-75(103(10,11)12)61-83(93)84-62-76(104(13,14)15)38-51-94(84)113)65-98-99(97)109(89)90-47-43-79(112-91-48-35-73(101(4,5)6)59-81(91)82-60-74(102(7,8)9)36-49-92(82)112)63-96(90)111(98)78-41-28-68(29-42-78)70-31-45-86-88(57-70)108(22,23)55-53-106(86,18)19/h24-51,56-65H,52-55H2,1-23H3
InChIKey	ZJGPDRYQZOFCFQ-UHFFFAOYSA-N
XLogP	28.15
TPSA	16.34 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	113
Complexity	—

Rule	Value
MW ≤ 500	1479.95
LogP ≤ 5	28.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

5-(4-tert-butylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene

About 5-(4-tert-butylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Analyze 5-(4-tert-butylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene with MolForge

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