Question 1

What is the IUPAC name of 11-(3,6-diphenylcarbazol-9-yl)-5-phenyl-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 11-(3,6-diphenylcarbazol-9-yl)-5-phenyl-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 171425488) is 11-(3,6-diphenylcarbazol-9-yl)-5-phenyl-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 11-(3,6-diphenylcarbazol-9-yl)-5-phenyl-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 11-(3,6-diphenylcarbazol-9-yl)-5-phenyl-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 CC1(C)CCC(C)(C)c2cc(-c3ccc(N4c5cc(-c6ccccc6)ccc5B5c6ccc(-n7c8ccccc8c8cc(-c9ccccc9)ccc87)cc6N(c6ccc(-c7ccc8c(c7)C(C)(C)CCC8(C)C)cc6)c6cc(-n7c8ccc(-c9ccccc9)cc8c8cc(-c9ccccc9)ccc87)cc4c65)cc3)ccc21.

Question 3

What is the InChIKey of 11-(3,6-diphenylcarbazol-9-yl)-5-phenyl-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 LMONQMOFYGXIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H87BN4/c1-103(2)55-57-105(5,6)90-62-77(37-48-88(90)103)72-33-43-80(44-34-72)108-98-64-79(71-29-19-12-20-30-71)39-50-92(98)107-93-51-47-82(110-94-32-22-21-31-84(94)85-59-74(40-52-95(85)110)68-23-13-9-14-24-68)65-99(93)109(81-45-35-73(36-46-81)78-38-49-89-91(63-78)106(7,8)58-56-104(89,3)4)101-67-83(66-100(108)102(101)107)111-96-53-41-75(69-25-15-10-16-26-69)60-86(96)87-61-76(42-54-97(87)111)70-27-17-11-18-28-70/h9-54,59-67H,55-58H2,1-8H3.

Question 4

What are the key properties of 11-(3,6-diphenylcarbazol-9-yl)-5-phenyl-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

11-(3,6-diphenylcarbazol-9-yl)-5-phenyl-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 1427.70 g/mol, XLogP of 26.66, 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 11-(3,6-diphenylcarbazol-9-yl)-5-phenyl-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 171425488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	1427.70
LogP ≤ 5	26.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

11-(3,6-diphenylcarbazol-9-yl)-5-phenyl-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 11-(3,6-diphenylcarbazol-9-yl)-5-phenyl-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 11-(3,6-diphenylcarbazol-9-yl)-5-phenyl-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	11-(3,6-diphenylcarbazol-9-yl)-5-phenyl-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	171425488
Molecular Formula	C106H87BN4
Molecular Weight	1427.70 g/mol
Exact Mass	1426.70
IUPAC Name	11-(3,6-diphenylcarbazol-9-yl)-5-phenyl-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	CC1(C)CCC(C)(C)c2cc(-c3ccc(N4c5cc(-c6ccccc6)ccc5B5c6ccc(-n7c8ccccc8c8cc(-c9ccccc9)ccc87)cc6N(c6ccc(-c7ccc8c(c7)C(C)(C)CCC8(C)C)cc6)c6cc(-n7c8ccc(-c9ccccc9)cc8c8cc(-c9ccccc9)ccc87)cc4c65)cc3)ccc21
InChI	InChI=1S/C106H87BN4/c1-103(2)55-57-105(5,6)90-62-77(37-48-88(90)103)72-33-43-80(44-34-72)108-98-64-79(71-29-19-12-20-30-71)39-50-92(98)107-93-51-47-82(110-94-32-22-21-31-84(94)85-59-74(40-52-95(85)110)68-23-13-9-14-24-68)65-99(93)109(81-45-35-73(36-46-81)78-38-49-89-91(63-78)106(7,8)58-56-104(89,3)4)101-67-83(66-100(108)102(101)107)111-96-53-41-75(69-25-15-10-16-26-69)60-86(96)87-61-76(42-54-97(87)111)70-27-17-11-18-28-70/h9-54,59-67H,55-58H2,1-8H3
InChIKey	LMONQMOFYGXIAG-UHFFFAOYSA-N
XLogP	26.66
TPSA	16.34 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	111
Complexity	—