Question 1

What is the IUPAC name of 4-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-17-(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 4-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-17-(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 171425878) is 4-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-17-(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 4-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-17-(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 4-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-17-(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(-c2cc3c4c(c2)N(c2ccc(-c5ccc6c(c5)C(C)(C)CCC6(C)C)cc2)c2cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc2B4c2cc(-c4ccccc4C(C)(C)C)ccc2N3c2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc2)cc1.

Question 3

What is the InChIKey of 4-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-17-(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 YABBIZUOBXQIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H104BN3/c1-91(2,3)68-34-25-63(26-35-68)67-56-88-90-89(57-67)101(72-40-29-62(30-41-72)65-32-44-79-81(54-65)98(19,20)52-50-96(79,15)16)87-60-73(102-84-47-36-69(92(4,5)6)58-75(84)76-59-70(93(7,8)9)37-48-85(76)102)42-45-82(87)99(90)83-55-66(74-23-21-22-24-77(74)94(10,11)12)33-46-86(83)100(88)71-38-27-61(28-39-71)64-31-43-78-80(53-64)97(17,18)51-49-95(78,13)14/h21-48,53-60H,49-52H2,1-20H3.

Question 4

What are the key properties of 4-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-17-(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

4-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-17-(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 1334.74 g/mol, XLogP of 25.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 4-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-17-(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 171425878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	4-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-17-(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	171425878
Molecular Formula	C98H104BN3
Molecular Weight	1334.74 g/mol
Exact Mass	1333.83
IUPAC Name	4-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-17-(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(-c2cc3c4c(c2)N(c2ccc(-c5ccc6c(c5)C(C)(C)CCC6(C)C)cc2)c2cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc2B4c2cc(-c4ccccc4C(C)(C)C)ccc2N3c2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc2)cc1
InChI	InChI=1S/C98H104BN3/c1-91(2,3)68-34-25-63(26-35-68)67-56-88-90-89(57-67)101(72-40-29-62(30-41-72)65-32-44-79-81(54-65)98(19,20)52-50-96(79,15)16)87-60-73(102-84-47-36-69(92(4,5)6)58-75(84)76-59-70(93(7,8)9)37-48-85(76)102)42-45-82(87)99(90)83-55-66(74-23-21-22-24-77(74)94(10,11)12)33-46-86(83)100(88)71-38-27-61(28-39-71)64-31-43-78-80(53-64)97(17,18)51-49-95(78,13)14/h21-48,53-60H,49-52H2,1-20H3
InChIKey	YABBIZUOBXQIJD-UHFFFAOYSA-N
XLogP	25.42
TPSA	11.41 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	102
Complexity	—

Rule	Value
MW ≤ 500	1334.74
LogP ≤ 5	25.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

4-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-17-(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 4-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-17-(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 4-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-17-(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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