18-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-N,N,22-triphenyl-5-(2-phenylpropan-2-yl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-11-amine

C83H77BN4 — CID 174112758

IUPAC18-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-N,N,22-triphenyl-5-(2-phenylpropan-2-yl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-11-amine
SMILESCC(C)(C)c1ccc(N2c3cc(C(C)(C)c4ccccc4)ccc3B3c4c2cc(N(c2ccccc2)c2ccccc2)cc4N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2c3n(-c3ccccc3)c3ccc(C(C)(C)C)cc23)c(-c2ccccc2)c1
InChIInChI=1S/C83H77BN4/c1-80(2,3)59-43-47-71(67(50-59)56-30-18-12-19-31-56)87-74-53-62(83(10,11)58-34-22-14-23-35-58)42-46-70(74)84-77-75(87)54-66(85(63-36-24-15-25-37-63)64-38-26-16-27-39-64)55-76(77)88(72-48-44-60(81(4,5)6)51-68(72)57-32-20-13-21-33-57)78-69-52-61(82(7,8)9)45-49-73(69)86(79(78)84)65-40-28-17-29-41-65/h12-55H,1-11H3
InChIKeyXMDQRRCUMFNARI-UHFFFAOYSA-N
MW1141.37 g/mol
LogP20.74
Rot. Bonds10

About 18-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-N,N,22-triphenyl-5-(2-phenylpropan-2-yl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-11-amine

18-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-N,N,22-triphenyl-5-(2-phenylpropan-2-yl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-11-amine (PubChem CID 174112758) has the molecular formula C83H77BN4 and a molecular weight of 1141.37 g/mol. Its IUPAC name is 18-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-N,N,22-triphenyl-5-(2-phenylpropan-2-yl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-11-amine.

Molecular Properties

Compound Name18-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-N,N,22-triphenyl-5-(2-phenylpropan-2-yl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-11-amine
PubChem CID174112758
Molecular FormulaC83H77BN4
Molecular Weight1141.37 g/mol
Exact Mass1140.62
IUPAC Name18-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-N,N,22-triphenyl-5-(2-phenylpropan-2-yl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-11-amine
SMILESCC(C)(C)c1ccc(N2c3cc(C(C)(C)c4ccccc4)ccc3B3c4c2cc(N(c2ccccc2)c2ccccc2)cc4N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2c3n(-c3ccccc3)c3ccc(C(C)(C)C)cc23)c(-c2ccccc2)c1
InChIInChI=1S/C83H77BN4/c1-80(2,3)59-43-47-71(67(50-59)56-30-18-12-19-31-56)87-74-53-62(83(10,11)58-34-22-14-23-35-58)42-46-70(74)84-77-75(87)54-66(85(63-36-24-15-25-37-63)64-38-26-16-27-39-64)55-76(77)88(72-48-44-60(81(4,5)6)51-68(72)57-32-20-13-21-33-57)78-69-52-61(82(7,8)9)45-49-73(69)86(79(78)84)65-40-28-17-29-41-65/h12-55H,1-11H3
InChIKeyXMDQRRCUMFNARI-UHFFFAOYSA-N
XLogP20.74
TPSA14.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.37
LogP ≤ 520.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-N,N,22-triphenyl-5-(2-phenylpropan-2-yl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-11-amine with MolForge

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Related Compounds

N,N,14-tris(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-22-phenyl-18-trimethylgermyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
CID 176639473
8-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-N-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-nonaen-11-amine
CID 174136809
9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-14-(3,5-diphenylphenyl)-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine
CID 174136766
CID 174112899
CID 174112899
9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(3,5-diphenylphenyl)-17-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine
CID 174136775
18-tert-butyl-15,21-bis(2,6-diphenylphenyl)-N,N,6-triphenyl-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-24-amine
CID 170684151
9-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine
CID 174136751
11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5,17-bis(11-phenylindolo[2,3-a]carbazol-12-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 176628178
15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,9,28,31-pentakis-phenyl-12-(3-phenylphenyl)-18-oxa-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine
CID 164732764
N,N-bis(4-tert-butylphenyl)-3-[17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-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-nonaen-5-yl]aniline
CID 168844608
11-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,28-dimethyl-4,6-diphenyl-N,N-bis(4-phenylphenyl)-22-(2,4,6-triphenylphenyl)-8,22-diaza-15-boraoctacyclo[27.2.2.123,27.02,7.08,25.09,14.015,24.016,21]tetratriaconta-1(31),2,4,6,9(14),10,12,16(21),17,19,23(34),24,26,29,32-pentadecaen-19-amine
CID 174088769
11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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 176628082

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-N,N,22-triphenyl-5-(2-phenylpropan-2-yl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-11-amine?
The IUPAC name of 18-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-N,N,22-triphenyl-5-(2-phenylpropan-2-yl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-11-amine (CID 174112758) is 18-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-N,N,22-triphenyl-5-(2-phenylpropan-2-yl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-11-amine.
What is the SMILES notation for 18-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-N,N,22-triphenyl-5-(2-phenylpropan-2-yl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-11-amine?
The canonical SMILES for 18-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-N,N,22-triphenyl-5-(2-phenylpropan-2-yl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-11-amine is CC(C)(C)c1ccc(N2c3cc(C(C)(C)c4ccccc4)ccc3B3c4c2cc(N(c2ccccc2)c2ccccc2)cc4N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2c3n(-c3ccccc3)c3ccc(C(C)(C)C)cc23)c(-c2ccccc2)c1.
What is the InChIKey of 18-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-N,N,22-triphenyl-5-(2-phenylpropan-2-yl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-11-amine?
The InChIKey is XMDQRRCUMFNARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H77BN4/c1-80(2,3)59-43-47-71(67(50-59)56-30-18-12-19-31-56)87-74-53-62(83(10,11)58-34-22-14-23-35-58)42-46-70(74)84-77-75(87)54-66(85(63-36-24-15-25-37-63)64-38-26-16-27-39-64)55-76(77)88(72-48-44-60(81(4,5)6)51-68(72)57-32-20-13-21-33-57)78-69-52-61(82(7,8)9)45-49-73(69)86(79(78)84)65-40-28-17-29-41-65/h12-55H,1-11H3.
What are the key properties of 18-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-N,N,22-triphenyl-5-(2-phenylpropan-2-yl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-11-amine?
18-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-N,N,22-triphenyl-5-(2-phenylpropan-2-yl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-11-amine has a molecular weight of 1141.37 g/mol, XLogP of 20.74, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-N,N,22-triphenyl-5-(2-phenylpropan-2-yl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-11-amine is sourced from PubChem (CID 174112758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).