4,18-di(dibenzofuran-4-yl)-12-(9-phenylcarbazol-3-yl)-8-(2,4,6-triphenylphenyl)-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

C84H52BN3O2 — CID 171736903

IUPAC4,18-di(dibenzofuran-4-yl)-12-(9-phenylcarbazol-3-yl)-8-(2,4,6-triphenylphenyl)-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
SMILESc1ccc(-c2cc(-c3ccccc3)c(N3c4ccc(-c5cccc6c5oc5ccccc56)cc4B4c5cc(-c6cccc7c6oc6ccccc67)ccc5Nc5c(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc3c54)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C84H52BN3O2/c1-5-21-52(22-6-1)58-48-68(53-23-7-2-8-24-53)82(69(49-58)54-25-9-3-10-26-54)88-76-45-41-57(62-33-20-35-67-65-31-15-18-38-79(65)90-84(62)67)51-72(76)85-71-50-56(61-32-19-34-66-64-30-14-17-37-78(64)89-83(61)66)39-43-73(71)86-81-60(42-46-77(88)80(81)85)55-40-44-75-70(47-55)63-29-13-16-36-74(63)87(75)59-27-11-4-12-28-59/h1-51,86H
InChIKeyLPPYNMPRTGCYJG-UHFFFAOYSA-N
MW1146.17 g/mol
LogP20.94
Rot. Bonds8

About 4,18-di(dibenzofuran-4-yl)-12-(9-phenylcarbazol-3-yl)-8-(2,4,6-triphenylphenyl)-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

4,18-di(dibenzofuran-4-yl)-12-(9-phenylcarbazol-3-yl)-8-(2,4,6-triphenylphenyl)-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 171736903) has the molecular formula C84H52BN3O2 and a molecular weight of 1146.17 g/mol. Its IUPAC name is 4,18-di(dibenzofuran-4-yl)-12-(9-phenylcarbazol-3-yl)-8-(2,4,6-triphenylphenyl)-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

Compound Name4,18-di(dibenzofuran-4-yl)-12-(9-phenylcarbazol-3-yl)-8-(2,4,6-triphenylphenyl)-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 CID171736903
Molecular FormulaC84H52BN3O2
Molecular Weight1146.17 g/mol
Exact Mass1145.42
IUPAC Name4,18-di(dibenzofuran-4-yl)-12-(9-phenylcarbazol-3-yl)-8-(2,4,6-triphenylphenyl)-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
SMILESc1ccc(-c2cc(-c3ccccc3)c(N3c4ccc(-c5cccc6c5oc5ccccc56)cc4B4c5cc(-c6cccc7c6oc6ccccc67)ccc5Nc5c(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc3c54)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C84H52BN3O2/c1-5-21-52(22-6-1)58-48-68(53-23-7-2-8-24-53)82(69(49-58)54-25-9-3-10-26-54)88-76-45-41-57(62-33-20-35-67-65-31-15-18-38-79(65)90-84(62)67)51-72(76)85-71-50-56(61-32-19-34-66-64-30-14-17-37-78(64)89-83(61)66)39-43-73(71)86-81-60(42-46-77(88)80(81)85)55-40-44-75-70(47-55)63-29-13-16-36-74(63)87(75)59-27-11-4-12-28-59/h1-51,86H
InChIKeyLPPYNMPRTGCYJG-UHFFFAOYSA-N
XLogP20.94
TPSA46.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001146.17
LogP ≤ 520.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4,18-di(dibenzofuran-4-yl)-12-(9-phenylcarbazol-3-yl)-8-(2,4,6-triphenylphenyl)-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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Related Compounds

8,14-bis(4-dibenzofuran-4-yl-2,6-diphenylphenyl)-4,18-diphenyl-11-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171445837
4,18-di(dibenzofuran-4-yl)-8-(2,6-diphenylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171736962
11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-bis(8-carbazol-9-yldibenzofuran-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171736937
3-[3-[3-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]-9-phenylcarbazole
CID 121262432
11-tert-butyl-4-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-8,14-bis(2,4,6-triphenylphenyl)-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 176873632
11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4-dibenzofuran-4-yl-18-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171736873
3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-(3-phenylphenyl)carbazole
CID 134313296
11-tert-butyl-4,18-di(dibenzofuran-4-yl)-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171736870
3-dibenzofuran-4-yl-9-(3-dibenzofuran-4-ylphenyl)-6-(9-phenylcarbazol-3-yl)carbazole
CID 121449361
11-(4-carbazol-9-yldibenzofuran-2-yl)-8,14-bis(2,6-diphenylphenyl)-5,17-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 169283453
6-dibenzofuran-4-yl-1,3,9-triphenylcarbazole
CID 123910870
9-phenyl-3-[3-(6-phenyldibenzofuran-2-yl)-5-(4-phenylphenyl)phenyl]carbazole
CID 122492344

Frequently Asked Questions

What is the IUPAC name of 4,18-di(dibenzofuran-4-yl)-12-(9-phenylcarbazol-3-yl)-8-(2,4,6-triphenylphenyl)-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?
The IUPAC name of 4,18-di(dibenzofuran-4-yl)-12-(9-phenylcarbazol-3-yl)-8-(2,4,6-triphenylphenyl)-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 171736903) is 4,18-di(dibenzofuran-4-yl)-12-(9-phenylcarbazol-3-yl)-8-(2,4,6-triphenylphenyl)-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.
What is the SMILES notation for 4,18-di(dibenzofuran-4-yl)-12-(9-phenylcarbazol-3-yl)-8-(2,4,6-triphenylphenyl)-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?
The canonical SMILES for 4,18-di(dibenzofuran-4-yl)-12-(9-phenylcarbazol-3-yl)-8-(2,4,6-triphenylphenyl)-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 c1ccc(-c2cc(-c3ccccc3)c(N3c4ccc(-c5cccc6c5oc5ccccc56)cc4B4c5cc(-c6cccc7c6oc6ccccc67)ccc5Nc5c(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc3c54)c(-c3ccccc3)c2)cc1.
What is the InChIKey of 4,18-di(dibenzofuran-4-yl)-12-(9-phenylcarbazol-3-yl)-8-(2,4,6-triphenylphenyl)-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?
The InChIKey is LPPYNMPRTGCYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H52BN3O2/c1-5-21-52(22-6-1)58-48-68(53-23-7-2-8-24-53)82(69(49-58)54-25-9-3-10-26-54)88-76-45-41-57(62-33-20-35-67-65-31-15-18-38-79(65)90-84(62)67)51-72(76)85-71-50-56(61-32-19-34-66-64-30-14-17-37-78(64)89-83(61)66)39-43-73(71)86-81-60(42-46-77(88)80(81)85)55-40-44-75-70(47-55)63-29-13-16-36-74(63)87(75)59-27-11-4-12-28-59/h1-51,86H.
What are the key properties of 4,18-di(dibenzofuran-4-yl)-12-(9-phenylcarbazol-3-yl)-8-(2,4,6-triphenylphenyl)-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?
4,18-di(dibenzofuran-4-yl)-12-(9-phenylcarbazol-3-yl)-8-(2,4,6-triphenylphenyl)-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 1146.17 g/mol, XLogP of 20.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,18-di(dibenzofuran-4-yl)-12-(9-phenylcarbazol-3-yl)-8-(2,4,6-triphenylphenyl)-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 171736903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).