Question 1

What is the IUPAC name of 5-(2-tert-butylphenyl)-17-(3,6-diphenylcarbazol-9-yl)-11-(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 5-(2-tert-butylphenyl)-17-(3,6-diphenylcarbazol-9-yl)-11-(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 171425572) is 5-(2-tert-butylphenyl)-17-(3,6-diphenylcarbazol-9-yl)-11-(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 5-(2-tert-butylphenyl)-17-(3,6-diphenylcarbazol-9-yl)-11-(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 5-(2-tert-butylphenyl)-17-(3,6-diphenylcarbazol-9-yl)-11-(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)N(c1ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc1)c1cc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cc3c1B2c1ccc(-n2c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc42)cc1N3c1ccc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.

Question 3

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

Question 4

What are the key properties of 5-(2-tert-butylphenyl)-17-(3,6-diphenylcarbazol-9-yl)-11-(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

5-(2-tert-butylphenyl)-17-(3,6-diphenylcarbazol-9-yl)-11-(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 5-(2-tert-butylphenyl)-17-(3,6-diphenylcarbazol-9-yl)-11-(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 171425572), 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

5-(2-tert-butylphenyl)-17-(3,6-diphenylcarbazol-9-yl)-11-(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 5-(2-tert-butylphenyl)-17-(3,6-diphenylcarbazol-9-yl)-11-(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 5-(2-tert-butylphenyl)-17-(3,6-diphenylcarbazol-9-yl)-11-(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	5-(2-tert-butylphenyl)-17-(3,6-diphenylcarbazol-9-yl)-11-(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	171425572
Molecular Formula	C110H95BN4
Molecular Weight	1483.81 g/mol
Exact Mass	1482.76
IUPAC Name	5-(2-tert-butylphenyl)-17-(3,6-diphenylcarbazol-9-yl)-11-(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)N(c1ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc1)c1cc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cc3c1B2c1ccc(-n2c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc42)cc1N3c1ccc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
InChI	InChI=1S/C110H95BN4/c1-106(2,3)90-33-23-21-31-85(90)80-41-52-95-101(66-80)112(81-45-35-73(36-46-81)78-39-50-91-93(64-78)109(8,9)59-57-107(91,4)5)103-68-84(115-97-34-24-22-32-86(97)87-61-75(42-54-98(87)115)70-25-15-12-16-26-70)69-104-105(103)111(95)96-53-49-83(67-102(96)113(104)82-47-37-74(38-48-82)79-40-51-92-94(65-79)110(10,11)60-58-108(92,6)7)114-99-55-43-76(71-27-17-13-18-28-71)62-88(99)89-63-77(44-56-100(89)114)72-29-19-14-20-30-72/h12-56,61-69H,57-60H2,1-11H3
InChIKey	NEPMVMNJWDTLBZ-UHFFFAOYSA-N
XLogP	27.96
TPSA	16.34 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	115
Complexity	—