Question 1

What is the IUPAC name of 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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 176628157) is 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccccc8)c7c65)cc4N(c4c(-c5ccc(C(C)(C)C)cc5)cccc4-c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1.

Question 3

What is the InChIKey of 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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 OXQICZCNGKYZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H114BN5/c1-112(2,3)77-49-41-73(42-50-77)87-35-29-36-88(74-43-51-78(52-44-74)113(4,5)6)108(87)123-103-71-85(120-101-65-57-81(116(13,14)15)67-95(101)96-68-82(117(16,17)18)58-66-102(96)120)59-63-97(103)119-98-64-60-86(122-100-40-28-26-34-92(100)94-62-61-93-91-33-25-27-39-99(91)121(110(93)111(94)122)84-31-23-22-24-32-84)72-104(98)124(106-70-83(118(19,20)21)69-105(123)107(106)119)109-89(75-45-53-79(54-46-75)114(7,8)9)37-30-38-90(109)76-47-55-80(56-48-76)115(10,11)12/h22-72H,1-21H3.

Question 4

What are the key properties of 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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

8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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 1613.06 g/mol, XLogP of 30.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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 176628157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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	176628157
Molecular Formula	C118H114BN5
Molecular Weight	1613.06 g/mol
Exact Mass	1611.92
IUPAC Name	8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccccc8)c7c65)cc4N(c4c(-c5ccc(C(C)(C)C)cc5)cccc4-c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1
InChI	InChI=1S/C118H114BN5/c1-112(2,3)77-49-41-73(42-50-77)87-35-29-36-88(74-43-51-78(52-44-74)113(4,5)6)108(87)123-103-71-85(120-101-65-57-81(116(13,14)15)67-95(101)96-68-82(117(16,17)18)58-66-102(96)120)59-63-97(103)119-98-64-60-86(122-100-40-28-26-34-92(100)94-62-61-93-91-33-25-27-39-99(91)121(110(93)111(94)122)84-31-23-22-24-32-84)72-104(98)124(106-70-83(118(19,20)21)69-105(123)107(106)119)109-89(75-45-53-79(54-46-75)114(7,8)9)37-30-38-90(109)76-47-55-80(56-48-76)115(10,11)12/h22-72H,1-21H3
InChIKey	OXQICZCNGKYZFA-UHFFFAOYSA-N
XLogP	30.81
TPSA	21.27 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	124
Complexity	—

Rule	Value
MW ≤ 500	1613.06
LogP ≤ 5	30.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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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