Question 1

What is the IUPAC name of 4-(2-tert-butylphenyl)-11-(3,6-diphenylcarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaene?

Accepted Answer

The IUPAC name of 4-(2-tert-butylphenyl)-11-(3,6-diphenylcarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaene (CID 171425612) is 4-(2-tert-butylphenyl)-11-(3,6-diphenylcarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaene.

Question 2

What is the SMILES notation for 4-(2-tert-butylphenyl)-11-(3,6-diphenylcarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaene?

Accepted Answer

The canonical SMILES for 4-(2-tert-butylphenyl)-11-(3,6-diphenylcarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1ccccc1-c1ccc2c(c1)B1c3ccc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)cc3N(c3ccc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)cc3)c3cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)cc(c31)N2c1ccc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.

Question 3

What is the InChIKey of 4-(2-tert-butylphenyl)-11-(3,6-diphenylcarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaene?

Accepted Answer

The InChIKey is AYTRRHSHLFEIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H95BN4/c1-106(2,3)90-33-23-21-31-85(90)80-44-56-101-96(66-80)111-95-52-49-83(114-97-34-24-22-32-86(97)87-61-75(41-53-98(87)114)70-25-15-12-16-26-70)67-102(95)113(82-47-37-74(38-48-82)79-40-51-92-94(65-79)110(10,11)60-58-108(92,6)7)104-69-84(68-103(105(104)111)112(101)81-45-35-73(36-46-81)78-39-50-91-93(64-78)109(8,9)59-57-107(91,4)5)115-99-54-42-76(71-27-17-13-18-28-71)62-88(99)89-63-77(43-55-100(89)115)72-29-19-14-20-30-72/h12-56,61-69H,57-60H2,1-11H3.

Question 4

What are the key properties of 4-(2-tert-butylphenyl)-11-(3,6-diphenylcarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaene?

Accepted Answer

4-(2-tert-butylphenyl)-11-(3,6-diphenylcarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaene has a molecular weight of 1483.81 g/mol, XLogP of 27.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 4-(2-tert-butylphenyl)-11-(3,6-diphenylcarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 171425612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	1483.81
LogP ≤ 5	27.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

4-(2-tert-butylphenyl)-11-(3,6-diphenylcarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaene

About 4-(2-tert-butylphenyl)-11-(3,6-diphenylcarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaene

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Analyze 4-(2-tert-butylphenyl)-11-(3,6-diphenylcarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaene with MolForge

Related Compounds

Frequently Asked Questions

Compound Name	4-(2-tert-butylphenyl)-11-(3,6-diphenylcarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaene
PubChem CID	171425612
Molecular Formula	C110H95BN4
Molecular Weight	1483.81 g/mol
Exact Mass	1482.76
IUPAC Name	4-(2-tert-butylphenyl)-11-(3,6-diphenylcarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaene
SMILES	CC(C)(C)c1ccccc1-c1ccc2c(c1)B1c3ccc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)cc3N(c3ccc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)cc3)c3cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)cc(c31)N2c1ccc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
InChI	InChI=1S/C110H95BN4/c1-106(2,3)90-33-23-21-31-85(90)80-44-56-101-96(66-80)111-95-52-49-83(114-97-34-24-22-32-86(97)87-61-75(41-53-98(87)114)70-25-15-12-16-26-70)67-102(95)113(82-47-37-74(38-48-82)79-40-51-92-94(65-79)110(10,11)60-58-108(92,6)7)104-69-84(68-103(105(104)111)112(101)81-45-35-73(36-46-81)78-39-50-91-93(64-78)109(8,9)59-57-107(91,4)5)115-99-54-42-76(71-27-17-13-18-28-71)62-88(99)89-63-77(43-55-100(89)115)72-29-19-14-20-30-72/h12-56,61-69H,57-60H2,1-11H3
InChIKey	AYTRRHSHLFEIHS-UHFFFAOYSA-N
XLogP	27.96
TPSA	16.34 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	115
Complexity	—