20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-phenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(3-tert-butylphenyl)-9,9,26-trimethyl-N,N-diphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine

C207H165B4N11OS — CID 165026558

IUPAC20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-phenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(3-tert-butylphenyl)-9,9,26-trimethyl-N,N-diphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine
SMILESCc1cc2c3c(c1)-n1c4c(c5cccc(c51)B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1cccc(C(C)(C)C)c1)C(C)(C)c1ccccc1-4.Cc1cc2c3c(c1)-n1c4c(cccc4c4c1c1ccccc1n4-c1ccccc1)B3c1ccc(C(c3ccccc3)c3ccccc3)cc1N2c1cccc(C(C)(C)C)c1.Cc1cc2c3c(c1)-n1c4c(cccc4c4oc5ccccc5c41)B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1cccc(C(C)(C)C)c1.Cc1cc2c3c(c1)-n1c4c(cccc4c4sc5ccccc5c41)B3c1ccc(C(c3ccccc3)c3ccccc3)cc1N2c1cccc(C(C)(C)C)c1
InChIInChI=1S/C56H44BN3.C52H44BN3.C50H39BN2S.C49H38BN3O/c1-36-32-49-52-50(33-36)60-53-44(55-54(60)43-26-14-15-29-47(43)59(55)41-23-12-7-13-24-41)27-17-28-46(53)57(52)45-31-30-39(51(37-18-8-5-9-19-37)38-20-10-6-11-21-38)34-48(45)58(49)42-25-16-22-40(35-42)56(2,3)4;1-33-29-45-48-46(30-33)56-49-40(47-50(56)39-23-13-14-25-41(39)52(47,5)6)24-16-26-43(49)53(48)42-28-27-38(54(35-18-9-7-10-19-35)36-20-11-8-12-21-36)32-44(42)55(45)37-22-15-17-34(31-37)51(2,3)4;1-31-27-42-46-43(28-31)53-47-38(49-48(53)37-21-11-12-24-44(37)54-49)22-14-23-40(47)51(46)39-26-25-34(45(32-15-7-5-8-16-32)33-17-9-6-10-18-33)29-41(39)52(42)36-20-13-19-35(30-36)50(2,3)4;1-31-27-42-45-43(28-31)53-46-38(48-47(53)37-21-11-12-24-44(37)54-48)22-14-23-40(46)50(45)39-26-25-36(51(33-16-7-5-8-17-33)34-18-9-6-10-19-34)30-41(39)52(42)35-20-13-15-32(29-35)49(2,3)4/h5-35,51H,1-4H3;7-32H,1-6H3;5-30,45H,1-4H3;5-30H,1-4H3
InChIKeyLZBFJPIRPJJMBM-UHFFFAOYSA-N
MW2897.99 g/mol
LogP46.37
Rot. Bonds17

About 20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-phenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(3-tert-butylphenyl)-9,9,26-trimethyl-N,N-diphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine

20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-phenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(3-tert-butylphenyl)-9,9,26-trimethyl-N,N-diphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine (PubChem CID 165026558) has the molecular formula C207H165B4N11OS and a molecular weight of 2897.99 g/mol. Its IUPAC name is 20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-phenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(3-tert-butylphenyl)-9,9,26-trimethyl-N,N-diphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine.

Molecular Properties

Compound Name20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-phenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(3-tert-butylphenyl)-9,9,26-trimethyl-N,N-diphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine
PubChem CID165026558
Molecular FormulaC207H165B4N11OS
Molecular Weight2897.99 g/mol
Exact Mass2896.33
IUPAC Name20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-phenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(3-tert-butylphenyl)-9,9,26-trimethyl-N,N-diphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine
SMILESCc1cc2c3c(c1)-n1c4c(c5cccc(c51)B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1cccc(C(C)(C)C)c1)C(C)(C)c1ccccc1-4.Cc1cc2c3c(c1)-n1c4c(cccc4c4c1c1ccccc1n4-c1ccccc1)B3c1ccc(C(c3ccccc3)c3ccccc3)cc1N2c1cccc(C(C)(C)C)c1.Cc1cc2c3c(c1)-n1c4c(cccc4c4oc5ccccc5c41)B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1cccc(C(C)(C)C)c1.Cc1cc2c3c(c1)-n1c4c(cccc4c4sc5ccccc5c41)B3c1ccc(C(c3ccccc3)c3ccccc3)cc1N2c1cccc(C(C)(C)C)c1
InChIInChI=1S/C56H44BN3.C52H44BN3.C50H39BN2S.C49H38BN3O/c1-36-32-49-52-50(33-36)60-53-44(55-54(60)43-26-14-15-29-47(43)59(55)41-23-12-7-13-24-41)27-17-28-46(53)57(52)45-31-30-39(51(37-18-8-5-9-19-37)38-20-10-6-11-21-38)34-48(45)58(49)42-25-16-22-40(35-42)56(2,3)4;1-33-29-45-48-46(30-33)56-49-40(47-50(56)39-23-13-14-25-41(39)52(47,5)6)24-16-26-43(49)53(48)42-28-27-38(54(35-18-9-7-10-19-35)36-20-11-8-12-21-36)32-44(42)55(45)37-22-15-17-34(31-37)51(2,3)4;1-31-27-42-46-43(28-31)53-47-38(49-48(53)37-21-11-12-24-44(37)54-49)22-14-23-40(47)51(46)39-26-25-34(45(32-15-7-5-8-16-32)33-17-9-6-10-18-33)29-41(39)52(42)36-20-13-19-35(30-36)50(2,3)4;1-31-27-42-45-43(28-31)53-46-38(48-47(53)37-21-11-12-24-44(37)54-48)22-14-23-40(46)50(45)39-26-25-36(51(33-16-7-5-8-17-33)34-18-9-6-10-19-34)30-41(39)52(42)35-20-13-15-32(29-35)49(2,3)4/h5-35,51H,1-4H3;7-32H,1-6H3;5-30,45H,1-4H3;5-30H,1-4H3
InChIKeyLZBFJPIRPJJMBM-UHFFFAOYSA-N
XLogP46.37
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms224
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002897.99
LogP ≤ 546.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-phenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(3-tert-butylphenyl)-9,9,26-trimethyl-N,N-diphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-phenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(3-tert-butylphenyl)-9,9,26-trimethyl-N,N-diphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine?
The IUPAC name of 20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-phenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(3-tert-butylphenyl)-9,9,26-trimethyl-N,N-diphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine (CID 165026558) is 20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-phenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(3-tert-butylphenyl)-9,9,26-trimethyl-N,N-diphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine.
What is the SMILES notation for 20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-phenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(3-tert-butylphenyl)-9,9,26-trimethyl-N,N-diphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine?
The canonical SMILES for 20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-phenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(3-tert-butylphenyl)-9,9,26-trimethyl-N,N-diphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine is Cc1cc2c3c(c1)-n1c4c(c5cccc(c51)B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1cccc(C(C)(C)C)c1)C(C)(C)c1ccccc1-4.Cc1cc2c3c(c1)-n1c4c(cccc4c4c1c1ccccc1n4-c1ccccc1)B3c1ccc(C(c3ccccc3)c3ccccc3)cc1N2c1cccc(C(C)(C)C)c1.Cc1cc2c3c(c1)-n1c4c(cccc4c4oc5ccccc5c41)B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1cccc(C(C)(C)C)c1.Cc1cc2c3c(c1)-n1c4c(cccc4c4sc5ccccc5c41)B3c1ccc(C(c3ccccc3)c3ccccc3)cc1N2c1cccc(C(C)(C)C)c1.
What is the InChIKey of 20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-phenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(3-tert-butylphenyl)-9,9,26-trimethyl-N,N-diphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine?
The InChIKey is LZBFJPIRPJJMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44BN3.C52H44BN3.C50H39BN2S.C49H38BN3O/c1-36-32-49-52-50(33-36)60-53-44(55-54(60)43-26-14-15-29-47(43)59(55)41-23-12-7-13-24-41)27-17-28-46(53)57(52)45-31-30-39(51(37-18-8-5-9-19-37)38-20-10-6-11-21-38)34-48(45)58(49)42-25-16-22-40(35-42)56(2,3)4;1-33-29-45-48-46(30-33)56-49-40(47-50(56)39-23-13-14-25-41(39)52(47,5)6)24-16-26-43(49)53(48)42-28-27-38(54(35-18-9-7-10-19-35)36-20-11-8-12-21-36)32-44(42)55(45)37-22-15-17-34(31-37)51(2,3)4;1-31-27-42-46-43(28-31)53-47-38(49-48(53)37-21-11-12-24-44(37)54-49)22-14-23-40(47)51(46)39-26-25-34(45(32-15-7-5-8-16-32)33-17-9-6-10-18-33)29-41(39)52(42)36-20-13-19-35(30-36)50(2,3)4;1-31-27-42-45-43(28-31)53-46-38(48-47(53)37-21-11-12-24-44(37)54-48)22-14-23-40(46)50(45)39-26-25-36(51(33-16-7-5-8-17-33)34-18-9-6-10-19-34)30-41(39)52(42)35-20-13-15-32(29-35)49(2,3)4/h5-35,51H,1-4H3;7-32H,1-6H3;5-30,45H,1-4H3;5-30H,1-4H3.
What are the key properties of 20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-phenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(3-tert-butylphenyl)-9,9,26-trimethyl-N,N-diphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine?
20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-phenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(3-tert-butylphenyl)-9,9,26-trimethyl-N,N-diphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine has a molecular weight of 2897.99 g/mol, XLogP of 46.37, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-phenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-benzhydryl-23-(3-tert-butylphenyl)-26-methyl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(3-tert-butylphenyl)-9,9,26-trimethyl-N,N-diphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine is sourced from PubChem (CID 165026558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).