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

C70H53BN2 — CID 176790297

IUPAC11-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
SMILESCC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1-c1ccccc1)c1ccccc1B3c1ccccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1-c1ccccc1
InChIInChI=1S/C70H53BN2/c1-70(2,3)52-46-65-67-66(47-52)73(69-56(51-32-14-7-15-33-51)39-25-41-60(69)58-37-19-17-35-54(58)49-28-10-5-11-29-49)64-45-23-21-43-62(64)71(67)61-42-20-22-44-63(61)72(65)68-55(50-30-12-6-13-31-50)38-24-40-59(68)57-36-18-16-34-53(57)48-26-8-4-9-27-48/h4-47H,1-3H3
InChIKeyOZLMBSNNNKDIET-UHFFFAOYSA-N
MW933.02 g/mol
LogP17.07
Rot. Bonds8

About 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

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 (PubChem CID 176790297) has the molecular formula C70H53BN2 and a molecular weight of 933.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID176790297
Molecular FormulaC70H53BN2
Molecular Weight933.02 g/mol
Exact Mass932.43
IUPAC Name11-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
SMILESCC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1-c1ccccc1)c1ccccc1B3c1ccccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1-c1ccccc1
InChIInChI=1S/C70H53BN2/c1-70(2,3)52-46-65-67-66(47-52)73(69-56(51-32-14-7-15-33-51)39-25-41-60(69)58-37-19-17-35-54(58)49-28-10-5-11-29-49)64-45-23-21-43-62(64)71(67)61-42-20-22-44-63(61)72(65)68-55(50-30-12-6-13-31-50)38-24-40-59(68)57-36-18-16-34-53(57)48-26-8-4-9-27-48/h4-47H,1-3H3
InChIKeyOZLMBSNNNKDIET-UHFFFAOYSA-N
XLogP17.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.02
LogP ≤ 517.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
8,14-bis(2,6-diphenylphenyl)-11-phenoxy-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 171416496
11-tert-butyl-4,18-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 171444254
15,25-ditert-butyl-12,28-bis(2,6-diphenylphenyl)-22-triphenylen-2-yl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene
CID 168843341
CID 168831476
CID 168831476
11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-5,17-bis(9-phenylcarbazol-3-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 168725892

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1-c1ccccc1)c1ccccc1B3c1ccccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is OZLMBSNNNKDIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H53BN2/c1-70(2,3)52-46-65-67-66(47-52)73(69-56(51-32-14-7-15-33-51)39-25-41-60(69)58-37-19-17-35-54(58)49-28-10-5-11-29-49)64-45-23-21-43-62(64)71(67)61-42-20-22-44-63(61)72(65)68-55(50-30-12-6-13-31-50)38-24-40-59(68)57-36-18-16-34-53(57)48-26-8-4-9-27-48/h4-47H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 933.02 g/mol, XLogP of 17.07, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176790297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).