4,18-ditert-butyl-8,14-bis(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C50H45B2N — CID 169068782

IUPAC4,18-ditert-butyl-8,14-bis(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESCC(C)(C)c1ccc2c(c1)N1c3cc(C(C)(C)C)ccc3B(c3ccc(-c4ccccc4)cc3)c3cccc(c31)B2c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C50H45B2N/c1-49(2,3)38-24-30-42-46(32-38)53-47-33-39(50(4,5)6)25-31-43(47)52(41-28-22-37(23-29-41)35-16-11-8-12-17-35)45-19-13-18-44(48(45)53)51(42)40-26-20-36(21-27-40)34-14-9-7-10-15-34/h7-33H,1-6H3
InChIKeyGLLCZSYZGYPREK-UHFFFAOYSA-N
MW681.54 g/mol
LogP8.74
Rot. Bonds4

About 4,18-ditert-butyl-8,14-bis(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[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-ditert-butyl-8,14-bis(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[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 169068782) has the molecular formula C50H45B2N and a molecular weight of 681.54 g/mol. Its IUPAC name is 4,18-ditert-butyl-8,14-bis(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[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-ditert-butyl-8,14-bis(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
PubChem CID169068782
Molecular FormulaC50H45B2N
Molecular Weight681.54 g/mol
Exact Mass681.37
IUPAC Name4,18-ditert-butyl-8,14-bis(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESCC(C)(C)c1ccc2c(c1)N1c3cc(C(C)(C)C)ccc3B(c3ccc(-c4ccccc4)cc3)c3cccc(c31)B2c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C50H45B2N/c1-49(2,3)38-24-30-42-46(32-38)53-47-33-39(50(4,5)6)25-31-43(47)52(41-28-22-37(23-29-41)35-16-11-8-12-17-35)45-19-13-18-44(48(45)53)51(42)40-26-20-36(21-27-40)34-14-9-7-10-15-34/h7-33H,1-6H3
InChIKeyGLLCZSYZGYPREK-UHFFFAOYSA-N
XLogP8.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.54
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,18-ditert-butyl-8,14-bis(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[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

4,8-diphenyl-14-(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 169068729
4-tert-butyl-14-(4-tert-butylphenyl)-17-[4-(5-methylfuran-2-yl)phenyl]-8-[3-[4-(5-methylfuran-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 169018477
7,27-bis(4-tert-butylphenyl)-4,10-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21,23,25,28(34),29,31-pentadecaene
CID 169068772
4-[4-(4-aminophenyl)-7,27-bis(4-tert-butylphenyl)-14,20-diaza-1,7,27-triboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8(13),9,11,15,17,19(33),21,23,25,28(34),29,31-pentadecaen-10-yl]aniline
CID 169018691
17-tert-butyl-7,27-bis(4-tert-butylphenyl)-4,24-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8,10,12,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene
CID 169068707
17,37-ditert-butyl-14,23,31,40-tetraphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(26),22,24,28(33),29,31,35,37,39(47),41,43,45-henicosaene
CID 169037875
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
11,16,22,30-tetrakis(4-phenylphenyl)-1,11,30-triaza-4,16,22-triboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene
CID 174026008
5,18-ditert-butyl-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene
CID 164836298
5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-11-(2-phenylpropan-2-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 168845264
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
8,14-bis[4-[4-(furan-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 169018568

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-8,14-bis(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[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-ditert-butyl-8,14-bis(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 169068782) is 4,18-ditert-butyl-8,14-bis(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[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-ditert-butyl-8,14-bis(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[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-ditert-butyl-8,14-bis(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[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)c1ccc2c(c1)N1c3cc(C(C)(C)C)ccc3B(c3ccc(-c4ccccc4)cc3)c3cccc(c31)B2c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4,18-ditert-butyl-8,14-bis(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[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 GLLCZSYZGYPREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45B2N/c1-49(2,3)38-24-30-42-46(32-38)53-47-33-39(50(4,5)6)25-31-43(47)52(41-28-22-37(23-29-41)35-16-11-8-12-17-35)45-19-13-18-44(48(45)53)51(42)40-26-20-36(21-27-40)34-14-9-7-10-15-34/h7-33H,1-6H3.
What are the key properties of 4,18-ditert-butyl-8,14-bis(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[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-ditert-butyl-8,14-bis(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[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 681.54 g/mol, XLogP of 8.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,18-ditert-butyl-8,14-bis(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[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 169068782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).