N,N-bis(4-tert-butylphenyl)-11-methyl-8,17-diphenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine

C52H47BN4 — CID 164930410

IUPACN,N-bis(4-tert-butylphenyl)-11-methyl-8,17-diphenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine
SMILESCc1cc2c3c(c1)-n1c(nc4ccc(-c5ccccc5)cc41)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1ccccc1
InChIInChI=1S/C52H47BN4/c1-34-30-47-49-48(31-34)57-46-32-36(35-14-10-8-11-15-35)18-29-44(46)54-50(57)53(49)43-28-27-42(33-45(43)56(47)39-16-12-9-13-17-39)55(40-23-19-37(20-24-40)51(2,3)4)41-25-21-38(22-26-41)52(5,6)7/h8-33H,1-7H3
InChIKeyHYYAOIYEKOUMBH-UHFFFAOYSA-N
MW738.79 g/mol
LogP11.68
Rot. Bonds5

About N,N-bis(4-tert-butylphenyl)-11-methyl-8,17-diphenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine

N,N-bis(4-tert-butylphenyl)-11-methyl-8,17-diphenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine (PubChem CID 164930410) has the molecular formula C52H47BN4 and a molecular weight of 738.79 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-11-methyl-8,17-diphenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine.

Molecular Properties

Compound NameN,N-bis(4-tert-butylphenyl)-11-methyl-8,17-diphenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine
PubChem CID164930410
Molecular FormulaC52H47BN4
Molecular Weight738.79 g/mol
Exact Mass738.39
IUPAC NameN,N-bis(4-tert-butylphenyl)-11-methyl-8,17-diphenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine
SMILESCc1cc2c3c(c1)-n1c(nc4ccc(-c5ccccc5)cc41)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1ccccc1
InChIInChI=1S/C52H47BN4/c1-34-30-47-49-48(31-34)57-46-32-36(35-14-10-8-11-15-35)18-29-44(46)54-50(57)53(49)43-28-27-42(33-45(43)56(47)39-16-12-9-13-17-39)55(40-23-19-37(20-24-40)51(2,3)4)41-25-21-38(22-26-41)52(5,6)7/h8-33H,1-7H3
InChIKeyHYYAOIYEKOUMBH-UHFFFAOYSA-N
XLogP11.68
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.79
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-bis(4-tert-butylphenyl)-11-methyl-8,17-diphenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine with MolForge

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Related Compounds

11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19,21-decaen-5-amine
CID 164930520
N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-11-methyl-8-phenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine
CID 153498609
17-(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-N,N,8-triphenyl-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-amine
CID 155654541
4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-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;5,17-ditert-butyl-11-methyl-8,14-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;4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-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;4,11,18-tritert-butyl-8,14-bis(4-tert-butylphenyl)-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 158726657
N,N-bis(4-tert-butylphenyl)-29-methyl-26-(4-naphthalen-2-ylphenyl)-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaen-23-amine
CID 176813146
3-N-[5-tert-butyl-3-(6-tert-butylbenzimidazol-1-yl)-2-chlorophenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-phenylbenzene-1,3-diamine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine
CID 167628356
8-(4-tert-butylphenyl)-11-methyl-5-N,5-N,17-N,17-N-tetraphenyl-14-(2-phenylphenyl)-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-5,17-diamine;4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(2-phenylphenyl)-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;11-methyl-4,18-diphenyl-8-(2-phenylphenyl)-14-(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 158425179
8-(3,5-diphenylphenyl)-N,N,17-triphenyl-14-(3-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-nonaen-5-amine;8,11,14,17-tetrakis(4-tert-butylphenyl)-N,N-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-nonaen-5-amine;8,14,17-tris(4-tert-butylphenyl)-N,N-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-nonaen-5-amine
CID 157093980
18-tert-butyl-14-(4-tert-butylphenyl)-8-phenyl-N,N-bis(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-nonaen-5-amine
CID 140927421
N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-17-methyl-20-phenyl-3,11-dioxa-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21(26),22,24-undecaen-23-amine
CID 166563222
13,32-bis(4-tert-butylphenyl)-29-methyl-N,N,10,36-tetraphenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaen-16-amine
CID 174140646
8-[3,5-bis(4-tert-butylphenyl)phenyl]-11-methyl-N,N,14-triphenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine
CID 171049889

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-11-methyl-8,17-diphenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine?
The IUPAC name of N,N-bis(4-tert-butylphenyl)-11-methyl-8,17-diphenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine (CID 164930410) is N,N-bis(4-tert-butylphenyl)-11-methyl-8,17-diphenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine.
What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-11-methyl-8,17-diphenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine?
The canonical SMILES for N,N-bis(4-tert-butylphenyl)-11-methyl-8,17-diphenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine is Cc1cc2c3c(c1)-n1c(nc4ccc(-c5ccccc5)cc41)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1ccccc1.
What is the InChIKey of N,N-bis(4-tert-butylphenyl)-11-methyl-8,17-diphenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine?
The InChIKey is HYYAOIYEKOUMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H47BN4/c1-34-30-47-49-48(31-34)57-46-32-36(35-14-10-8-11-15-35)18-29-44(46)54-50(57)53(49)43-28-27-42(33-45(43)56(47)39-16-12-9-13-17-39)55(40-23-19-37(20-24-40)51(2,3)4)41-25-21-38(22-26-41)52(5,6)7/h8-33H,1-7H3.
What are the key properties of N,N-bis(4-tert-butylphenyl)-11-methyl-8,17-diphenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine?
N,N-bis(4-tert-butylphenyl)-11-methyl-8,17-diphenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine has a molecular weight of 738.79 g/mol, XLogP of 11.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-tert-butylphenyl)-11-methyl-8,17-diphenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine is sourced from PubChem (CID 164930410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).