2-[4-[17-[4-(5,5-dimethyl-1-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-1-phenyl-4H-imidazole;2-[4-[17-[4-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-3-phenyl-4H-imidazole;1-phenyl-2-[4-[17-[4-(1-phenyl-4,5-dihydroimidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-4,5-dihydroimidazole;4,4,5,5-tetramethyl-2-[3-[17-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-1,3-thiazole

C196H162B4N14O8S2 — CID 158883001

IUPAC2-[4-[17-[4-(5,5-dimethyl-1-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-1-phenyl-4H-imidazole;2-[4-[17-[4-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-3-phenyl-4H-imidazole;1-phenyl-2-[4-[17-[4-(1-phenyl-4,5-dihydroimidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-4,5-dihydroimidazole;4,4,5,5-tetramethyl-2-[3-[17-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-1,3-thiazole
SMILESCC1(C)CN(c2ccccc2)C(c2ccc(-c3ccc4c(c3)Oc3cccc5c3B4c3ccc(-c4ccc(C6=NC(C)(C)CN6c6ccccc6)cc4)cc3O5)cc2)=N1.CC1(C)CN=C(c2ccc(-c3ccc4c(c3)Oc3cccc5c3B4c3ccc(-c4ccc(C6=NCC(C)(C)N6c6ccccc6)cc4)cc3O5)cc2)N1c1ccccc1.CC1(C)N=C(c2cccc(-c3ccc4c(c3)Oc3cccc5c3B4c3ccc(-c4cccc(C6=NC(C)(C)C(C)(C)S6)c4)cc3O5)c2)SC1(C)C.c1ccc(N2CCN=C2c2ccc(-c3ccc4c(c3)Oc3cccc5c3B4c3ccc(-c4ccc(C6=NCCN6c6ccccc6)cc4)cc3O5)cc2)cc1
InChIInChI=1S/2C52H43BN4O2.C48H35BN4O2.C44H41BN2O2S2/c1-51(2)32-56(40-12-7-5-8-13-40)49(54-51)36-22-18-34(19-23-36)38-26-28-42-46(30-38)58-44-16-11-17-45-48(44)53(42)43-29-27-39(31-47(43)59-45)35-20-24-37(25-21-35)50-55-52(3,4)33-57(50)41-14-9-6-10-15-41;1-51(2)32-54-49(56(51)40-12-7-5-8-13-40)36-22-18-34(19-23-36)38-26-28-42-46(30-38)58-44-16-11-17-45-48(44)53(42)43-29-27-39(31-47(43)59-45)35-20-24-37(25-21-35)50-55-33-52(3,4)57(50)41-14-9-6-10-15-41;1-3-8-38(9-4-1)52-28-26-50-47(52)34-18-14-32(15-19-34)36-22-24-40-44(30-36)54-42-12-7-13-43-46(42)49(40)41-25-23-37(31-45(41)55-43)33-16-20-35(21-17-33)48-51-27-29-53(48)39-10-5-2-6-11-39;1-41(2)43(5,6)50-39(46-41)30-14-9-12-26(22-30)28-18-20-32-36(24-28)48-34-16-11-17-35-38(34)45(32)33-21-19-29(25-37(33)49-35)27-13-10-15-31(23-27)40-47-42(3,4)44(7,8)51-40/h2*5-31H,32-33H2,1-4H3;1-25,30-31H,26-29H2;9-25H,1-8H3
InChIKeyJDGLVYMFELCZJN-UHFFFAOYSA-N
MW2948.92 g/mol
LogP37.81
Rot. Bonds22

About 2-[4-[17-[4-(5,5-dimethyl-1-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-1-phenyl-4H-imidazole;2-[4-[17-[4-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-3-phenyl-4H-imidazole;1-phenyl-2-[4-[17-[4-(1-phenyl-4,5-dihydroimidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-4,5-dihydroimidazole;4,4,5,5-tetramethyl-2-[3-[17-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-1,3-thiazole

2-[4-[17-[4-(5,5-dimethyl-1-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-1-phenyl-4H-imidazole;2-[4-[17-[4-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-3-phenyl-4H-imidazole;1-phenyl-2-[4-[17-[4-(1-phenyl-4,5-dihydroimidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-4,5-dihydroimidazole;4,4,5,5-tetramethyl-2-[3-[17-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-1,3-thiazole (PubChem CID 158883001) has the molecular formula C196H162B4N14O8S2 and a molecular weight of 2948.92 g/mol. Its IUPAC name is 2-[4-[17-[4-(5,5-dimethyl-1-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-1-phenyl-4H-imidazole;2-[4-[17-[4-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-3-phenyl-4H-imidazole;1-phenyl-2-[4-[17-[4-(1-phenyl-4,5-dihydroimidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-4,5-dihydroimidazole;4,4,5,5-tetramethyl-2-[3-[17-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[17-[4-(5,5-dimethyl-1-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-1-phenyl-4H-imidazole;2-[4-[17-[4-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-3-phenyl-4H-imidazole;1-phenyl-2-[4-[17-[4-(1-phenyl-4,5-dihydroimidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-4,5-dihydroimidazole;4,4,5,5-tetramethyl-2-[3-[17-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-1,3-thiazole
PubChem CID158883001
Molecular FormulaC196H162B4N14O8S2
Molecular Weight2948.92 g/mol
Exact Mass2947.25
IUPAC Name2-[4-[17-[4-(5,5-dimethyl-1-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-1-phenyl-4H-imidazole;2-[4-[17-[4-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-3-phenyl-4H-imidazole;1-phenyl-2-[4-[17-[4-(1-phenyl-4,5-dihydroimidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-4,5-dihydroimidazole;4,4,5,5-tetramethyl-2-[3-[17-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-1,3-thiazole
SMILESCC1(C)CN(c2ccccc2)C(c2ccc(-c3ccc4c(c3)Oc3cccc5c3B4c3ccc(-c4ccc(C6=NC(C)(C)CN6c6ccccc6)cc4)cc3O5)cc2)=N1.CC1(C)CN=C(c2ccc(-c3ccc4c(c3)Oc3cccc5c3B4c3ccc(-c4ccc(C6=NCC(C)(C)N6c6ccccc6)cc4)cc3O5)cc2)N1c1ccccc1.CC1(C)N=C(c2cccc(-c3ccc4c(c3)Oc3cccc5c3B4c3ccc(-c4cccc(C6=NC(C)(C)C(C)(C)S6)c4)cc3O5)c2)SC1(C)C.c1ccc(N2CCN=C2c2ccc(-c3ccc4c(c3)Oc3cccc5c3B4c3ccc(-c4ccc(C6=NCCN6c6ccccc6)cc4)cc3O5)cc2)cc1
InChIInChI=1S/2C52H43BN4O2.C48H35BN4O2.C44H41BN2O2S2/c1-51(2)32-56(40-12-7-5-8-13-40)49(54-51)36-22-18-34(19-23-36)38-26-28-42-46(30-38)58-44-16-11-17-45-48(44)53(42)43-29-27-39(31-47(43)59-45)35-20-24-37(25-21-35)50-55-52(3,4)33-57(50)41-14-9-6-10-15-41;1-51(2)32-54-49(56(51)40-12-7-5-8-13-40)36-22-18-34(19-23-36)38-26-28-42-46(30-38)58-44-16-11-17-45-48(44)53(42)43-29-27-39(31-47(43)59-45)35-20-24-37(25-21-35)50-55-33-52(3,4)57(50)41-14-9-6-10-15-41;1-3-8-38(9-4-1)52-28-26-50-47(52)34-18-14-32(15-19-34)36-22-24-40-44(30-36)54-42-12-7-13-43-46(42)49(40)41-25-23-37(31-45(41)55-43)33-16-20-35(21-17-33)48-51-27-29-53(48)39-10-5-2-6-11-39;1-41(2)43(5,6)50-39(46-41)30-14-9-12-26(22-30)28-18-20-32-36(24-28)48-34-16-11-17-35-38(34)45(32)33-21-19-29(25-37(33)49-35)27-13-10-15-31(23-27)40-47-42(3,4)44(7,8)51-40/h2*5-31H,32-33H2,1-4H3;1-25,30-31H,26-29H2;9-25H,1-8H3
InChIKeyJDGLVYMFELCZJN-UHFFFAOYSA-N
XLogP37.81
TPSA192.16 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms224
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002948.92
LogP ≤ 537.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 2-[4-[17-[4-(5,5-dimethyl-1-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-1-phenyl-4H-imidazole;2-[4-[17-[4-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-3-phenyl-4H-imidazole;1-phenyl-2-[4-[17-[4-(1-phenyl-4,5-dihydroimidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-4,5-dihydroimidazole;4,4,5,5-tetramethyl-2-[3-[17-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[17-[4-(5,5-dimethyl-1-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-1-phenyl-4H-imidazole;2-[4-[17-[4-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-3-phenyl-4H-imidazole;1-phenyl-2-[4-[17-[4-(1-phenyl-4,5-dihydroimidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-4,5-dihydroimidazole;4,4,5,5-tetramethyl-2-[3-[17-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-1,3-thiazole?
The IUPAC name of 2-[4-[17-[4-(5,5-dimethyl-1-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-1-phenyl-4H-imidazole;2-[4-[17-[4-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-3-phenyl-4H-imidazole;1-phenyl-2-[4-[17-[4-(1-phenyl-4,5-dihydroimidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-4,5-dihydroimidazole;4,4,5,5-tetramethyl-2-[3-[17-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-1,3-thiazole (CID 158883001) is 2-[4-[17-[4-(5,5-dimethyl-1-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-1-phenyl-4H-imidazole;2-[4-[17-[4-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-3-phenyl-4H-imidazole;1-phenyl-2-[4-[17-[4-(1-phenyl-4,5-dihydroimidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-4,5-dihydroimidazole;4,4,5,5-tetramethyl-2-[3-[17-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-[17-[4-(5,5-dimethyl-1-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-1-phenyl-4H-imidazole;2-[4-[17-[4-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-3-phenyl-4H-imidazole;1-phenyl-2-[4-[17-[4-(1-phenyl-4,5-dihydroimidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-4,5-dihydroimidazole;4,4,5,5-tetramethyl-2-[3-[17-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-1,3-thiazole?
The canonical SMILES for 2-[4-[17-[4-(5,5-dimethyl-1-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-1-phenyl-4H-imidazole;2-[4-[17-[4-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-3-phenyl-4H-imidazole;1-phenyl-2-[4-[17-[4-(1-phenyl-4,5-dihydroimidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-4,5-dihydroimidazole;4,4,5,5-tetramethyl-2-[3-[17-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-1,3-thiazole is CC1(C)CN(c2ccccc2)C(c2ccc(-c3ccc4c(c3)Oc3cccc5c3B4c3ccc(-c4ccc(C6=NC(C)(C)CN6c6ccccc6)cc4)cc3O5)cc2)=N1.CC1(C)CN=C(c2ccc(-c3ccc4c(c3)Oc3cccc5c3B4c3ccc(-c4ccc(C6=NCC(C)(C)N6c6ccccc6)cc4)cc3O5)cc2)N1c1ccccc1.CC1(C)N=C(c2cccc(-c3ccc4c(c3)Oc3cccc5c3B4c3ccc(-c4cccc(C6=NC(C)(C)C(C)(C)S6)c4)cc3O5)c2)SC1(C)C.c1ccc(N2CCN=C2c2ccc(-c3ccc4c(c3)Oc3cccc5c3B4c3ccc(-c4ccc(C6=NCCN6c6ccccc6)cc4)cc3O5)cc2)cc1.
What is the InChIKey of 2-[4-[17-[4-(5,5-dimethyl-1-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-1-phenyl-4H-imidazole;2-[4-[17-[4-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-3-phenyl-4H-imidazole;1-phenyl-2-[4-[17-[4-(1-phenyl-4,5-dihydroimidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-4,5-dihydroimidazole;4,4,5,5-tetramethyl-2-[3-[17-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-1,3-thiazole?
The InChIKey is JDGLVYMFELCZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C52H43BN4O2.C48H35BN4O2.C44H41BN2O2S2/c1-51(2)32-56(40-12-7-5-8-13-40)49(54-51)36-22-18-34(19-23-36)38-26-28-42-46(30-38)58-44-16-11-17-45-48(44)53(42)43-29-27-39(31-47(43)59-45)35-20-24-37(25-21-35)50-55-52(3,4)33-57(50)41-14-9-6-10-15-41;1-51(2)32-54-49(56(51)40-12-7-5-8-13-40)36-22-18-34(19-23-36)38-26-28-42-46(30-38)58-44-16-11-17-45-48(44)53(42)43-29-27-39(31-47(43)59-45)35-20-24-37(25-21-35)50-55-33-52(3,4)57(50)41-14-9-6-10-15-41;1-3-8-38(9-4-1)52-28-26-50-47(52)34-18-14-32(15-19-34)36-22-24-40-44(30-36)54-42-12-7-13-43-46(42)49(40)41-25-23-37(31-45(41)55-43)33-16-20-35(21-17-33)48-51-27-29-53(48)39-10-5-2-6-11-39;1-41(2)43(5,6)50-39(46-41)30-14-9-12-26(22-30)28-18-20-32-36(24-28)48-34-16-11-17-35-38(34)45(32)33-21-19-29(25-37(33)49-35)27-13-10-15-31(23-27)40-47-42(3,4)44(7,8)51-40/h2*5-31H,32-33H2,1-4H3;1-25,30-31H,26-29H2;9-25H,1-8H3.
What are the key properties of 2-[4-[17-[4-(5,5-dimethyl-1-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-1-phenyl-4H-imidazole;2-[4-[17-[4-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-3-phenyl-4H-imidazole;1-phenyl-2-[4-[17-[4-(1-phenyl-4,5-dihydroimidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-4,5-dihydroimidazole;4,4,5,5-tetramethyl-2-[3-[17-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-1,3-thiazole?
2-[4-[17-[4-(5,5-dimethyl-1-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-1-phenyl-4H-imidazole;2-[4-[17-[4-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-3-phenyl-4H-imidazole;1-phenyl-2-[4-[17-[4-(1-phenyl-4,5-dihydroimidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-4,5-dihydroimidazole;4,4,5,5-tetramethyl-2-[3-[17-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-1,3-thiazole has a molecular weight of 2948.92 g/mol, XLogP of 37.81, 22 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[17-[4-(5,5-dimethyl-1-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-1-phenyl-4H-imidazole;2-[4-[17-[4-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-5,5-dimethyl-3-phenyl-4H-imidazole;1-phenyl-2-[4-[17-[4-(1-phenyl-4,5-dihydroimidazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-4,5-dihydroimidazole;4,4,5,5-tetramethyl-2-[3-[17-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-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]phenyl]-1,3-thiazole is sourced from PubChem (CID 158883001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).