4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butyl-2-methylphenyl)-7,12,22,22-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23,25,27,30-dodecaen-16-amine

C73H86BN3 — CID 164842264

IUPAC4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butyl-2-methylphenyl)-7,12,22,22-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23,25,27,30-dodecaen-16-amine
SMILESCc1cc(C(C)(C)C)ccc1N(c1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1ccc3c(c1N2c1c(C)cc(C(C)(C)C)cc1C)C(C)(C)c1ccccc1-3)c1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C73H86BN3/c1-43-35-47(67(5,6)7)27-31-58(43)75(59-32-28-48(36-44(59)2)68(8,9)10)51-41-60-63-61(42-51)77-65-55(72(19)33-23-24-34-73(72,77)20)39-50(70(14,15)16)40-57(65)74(63)56-30-29-53-52-25-21-22-26-54(52)71(17,18)62(53)66(56)76(60)64-45(3)37-49(38-46(64)4)69(11,12)13/h21-22,25-32,35-42H,23-24,33-34H2,1-20H3
InChIKeyYGFKELRSHHFJJX-UHFFFAOYSA-N
MW1016.32 g/mol
LogP18.24
Rot. Bonds4

About 4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butyl-2-methylphenyl)-7,12,22,22-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23,25,27,30-dodecaen-16-amine

4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butyl-2-methylphenyl)-7,12,22,22-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23,25,27,30-dodecaen-16-amine (PubChem CID 164842264) has the molecular formula C73H86BN3 and a molecular weight of 1016.32 g/mol. Its IUPAC name is 4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butyl-2-methylphenyl)-7,12,22,22-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23,25,27,30-dodecaen-16-amine.

Molecular Properties

Compound Name4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butyl-2-methylphenyl)-7,12,22,22-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23,25,27,30-dodecaen-16-amine
PubChem CID164842264
Molecular FormulaC73H86BN3
Molecular Weight1016.32 g/mol
Exact Mass1015.69
IUPAC Name4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butyl-2-methylphenyl)-7,12,22,22-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23,25,27,30-dodecaen-16-amine
SMILESCc1cc(C(C)(C)C)ccc1N(c1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1ccc3c(c1N2c1c(C)cc(C(C)(C)C)cc1C)C(C)(C)c1ccccc1-3)c1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C73H86BN3/c1-43-35-47(67(5,6)7)27-31-58(43)75(59-32-28-48(36-44(59)2)68(8,9)10)51-41-60-63-61(42-51)77-65-55(72(19)33-23-24-34-73(72,77)20)39-50(70(14,15)16)40-57(65)74(63)56-30-29-53-52-25-21-22-26-54(52)71(17,18)62(53)66(56)76(60)64-45(3)37-49(38-46(64)4)69(11,12)13/h21-22,25-32,35-42H,23-24,33-34H2,1-20H3
InChIKeyYGFKELRSHHFJJX-UHFFFAOYSA-N
XLogP18.24
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.32
LogP ≤ 518.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butyl-2-methylphenyl)-7,12,22,22-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23,25,27,30-dodecaen-16-amine with MolForge

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Related Compounds

4,25-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16,22,22-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23(28),24,26,30-dodecaene
CID 164841832
4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16,30,30-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24,26,28-dodecaene
CID 164842449
4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaen-16-amine
CID 164841980
4-tert-butyl-19-(4-tert-butylphenyl)-7,12,16,30,30-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24,26,28-dodecaene
CID 164842160
4-tert-butyl-N,N-bis(3-tert-butylphenyl)-7,12,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine
CID 166013597
4-tert-butyl-7,12,20,25-tetramethyl-N,N-bis(2-trimethylsilylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-amine
CID 166013764
26-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-3,3,18,23-tetramethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaen-14-amine
CID 164841817
CID 174027904
CID 174027904
11,17-ditert-butyl-N,N,21-tris(4-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine
CID 166015150
18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(9,9-dimethylfluoren-1-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
CID 164842238
11-tert-butyl-3,8-dimethyl-N,N-bis(3-methylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaen-24-amine
CID 166014452
4-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,25,25,28,28-hexamethyl-21-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaen-16-amine
CID 164841888

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butyl-2-methylphenyl)-7,12,22,22-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23,25,27,30-dodecaen-16-amine?
The IUPAC name of 4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butyl-2-methylphenyl)-7,12,22,22-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23,25,27,30-dodecaen-16-amine (CID 164842264) is 4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butyl-2-methylphenyl)-7,12,22,22-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23,25,27,30-dodecaen-16-amine.
What is the SMILES notation for 4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butyl-2-methylphenyl)-7,12,22,22-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23,25,27,30-dodecaen-16-amine?
The canonical SMILES for 4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butyl-2-methylphenyl)-7,12,22,22-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23,25,27,30-dodecaen-16-amine is Cc1cc(C(C)(C)C)ccc1N(c1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1ccc3c(c1N2c1c(C)cc(C(C)(C)C)cc1C)C(C)(C)c1ccccc1-3)c1ccc(C(C)(C)C)cc1C.
What is the InChIKey of 4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butyl-2-methylphenyl)-7,12,22,22-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23,25,27,30-dodecaen-16-amine?
The InChIKey is YGFKELRSHHFJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H86BN3/c1-43-35-47(67(5,6)7)27-31-58(43)75(59-32-28-48(36-44(59)2)68(8,9)10)51-41-60-63-61(42-51)77-65-55(72(19)33-23-24-34-73(72,77)20)39-50(70(14,15)16)40-57(65)74(63)56-30-29-53-52-25-21-22-26-54(52)71(17,18)62(53)66(56)76(60)64-45(3)37-49(38-46(64)4)69(11,12)13/h21-22,25-32,35-42H,23-24,33-34H2,1-20H3.
What are the key properties of 4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butyl-2-methylphenyl)-7,12,22,22-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23,25,27,30-dodecaen-16-amine?
4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butyl-2-methylphenyl)-7,12,22,22-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23,25,27,30-dodecaen-16-amine has a molecular weight of 1016.32 g/mol, XLogP of 18.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butyl-2-methylphenyl)-7,12,22,22-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23,25,27,30-dodecaen-16-amine is sourced from PubChem (CID 164842264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).