8-[2,6-bis(2-phenylphenyl)phenyl]-11-tert-butyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-one

C53H40BNO — CID 176790309

IUPAC8-[2,6-bis(2-phenylphenyl)phenyl]-11-tert-butyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-one
SMILESCC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4-c4ccccc4)cccc1-c1ccccc1-c1ccccc1)c1ccccc1B3c1ccccc1C2=O
InChIInChI=1S/C53H40BNO/c1-53(2,3)37-33-45-50-49(34-37)55(48-32-17-16-31-47(48)54(50)46-30-15-14-27-44(46)52(45)56)51-42(40-25-12-10-23-38(40)35-19-6-4-7-20-35)28-18-29-43(51)41-26-13-11-24-39(41)36-21-8-5-9-22-36/h4-34H,1-3H3
InChIKeyGQWQTPVMCLABJA-UHFFFAOYSA-N
MW717.72 g/mol
LogP11.50
Rot. Bonds5

About 8-[2,6-bis(2-phenylphenyl)phenyl]-11-tert-butyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-one

8-[2,6-bis(2-phenylphenyl)phenyl]-11-tert-butyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-one (PubChem CID 176790309) has the molecular formula C53H40BNO and a molecular weight of 717.72 g/mol. Its IUPAC name is 8-[2,6-bis(2-phenylphenyl)phenyl]-11-tert-butyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-one.

Molecular Properties

Compound Name8-[2,6-bis(2-phenylphenyl)phenyl]-11-tert-butyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-one
PubChem CID176790309
Molecular FormulaC53H40BNO
Molecular Weight717.72 g/mol
Exact Mass717.32
IUPAC Name8-[2,6-bis(2-phenylphenyl)phenyl]-11-tert-butyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-one
SMILESCC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4-c4ccccc4)cccc1-c1ccccc1-c1ccccc1)c1ccccc1B3c1ccccc1C2=O
InChIInChI=1S/C53H40BNO/c1-53(2,3)37-33-45-50-49(34-37)55(48-32-17-16-31-47(48)54(50)46-30-15-14-27-44(46)52(45)56)51-42(40-25-12-10-23-38(40)35-19-6-4-7-20-35)28-18-29-43(51)41-26-13-11-24-39(41)36-21-8-5-9-22-36/h4-34H,1-3H3
InChIKeyGQWQTPVMCLABJA-UHFFFAOYSA-N
XLogP11.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.72
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-[2,6-bis(2-phenylphenyl)phenyl]-11-tert-butyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-one with MolForge

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Related Compounds

11-tert-butyl-8,14-bis[2-phenyl-6-(2-phenylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 176790297
11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 158286502
11-tert-butyl-8-[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-dichloro-14-[2-phenyl-6-[3-(3-phenylphenyl)phenyl]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 177093318
11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4-(3,5-diphenylphenyl)-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 177078388
3,24-ditert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene
CID 165377772
8-tert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene
CID 165377773
11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5,17-dichloro-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 177265867
11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(2-phenylphenyl)phenyl]-5,17-bis(3,6-diphenylcarbazol-9-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 176790286
8-[2,6-bis(2-phenylphenyl)phenyl]-4,11,18-tritert-butyl-14,14-diphenyl-8-aza-14-sila-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 176790323
29-tert-butyl-4,24,34,54-tetraphenyl-13,45-dithia-26,32-diaza-1-boratridecacyclo[29.25.1.12,6.132,52.07,12.014,19.020,25.027,57.033,38.039,44.046,51.026,59.056,58]nonapentaconta-2,4,6(59),7,9,11,14,16,18,20,22,24,27,29,31(57),33,35,37,39,41,43,46,48,50,52(58),53,55-heptacosaene
CID 176832053
11-tert-butyl-5,17-bis(2,4-ditert-butylphenyl)-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 171611452
11-(1,1-diphenylethyl)-8,14-bis(2,6-diphenylphenyl)-4,18-diphenyl-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 171416526

Frequently Asked Questions

What is the IUPAC name of 8-[2,6-bis(2-phenylphenyl)phenyl]-11-tert-butyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-one?
The IUPAC name of 8-[2,6-bis(2-phenylphenyl)phenyl]-11-tert-butyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-one (CID 176790309) is 8-[2,6-bis(2-phenylphenyl)phenyl]-11-tert-butyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-one.
What is the SMILES notation for 8-[2,6-bis(2-phenylphenyl)phenyl]-11-tert-butyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-one?
The canonical SMILES for 8-[2,6-bis(2-phenylphenyl)phenyl]-11-tert-butyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-one is CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4-c4ccccc4)cccc1-c1ccccc1-c1ccccc1)c1ccccc1B3c1ccccc1C2=O.
What is the InChIKey of 8-[2,6-bis(2-phenylphenyl)phenyl]-11-tert-butyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-one?
The InChIKey is GQWQTPVMCLABJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40BNO/c1-53(2,3)37-33-45-50-49(34-37)55(48-32-17-16-31-47(48)54(50)46-30-15-14-27-44(46)52(45)56)51-42(40-25-12-10-23-38(40)35-19-6-4-7-20-35)28-18-29-43(51)41-26-13-11-24-39(41)36-21-8-5-9-22-36/h4-34H,1-3H3.
What are the key properties of 8-[2,6-bis(2-phenylphenyl)phenyl]-11-tert-butyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-one?
8-[2,6-bis(2-phenylphenyl)phenyl]-11-tert-butyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-one has a molecular weight of 717.72 g/mol, XLogP of 11.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2,6-bis(2-phenylphenyl)phenyl]-11-tert-butyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-one is sourced from PubChem (CID 176790309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).