18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butylphenyl)-21-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

C69H63BN2O2S — CID 171049614

IUPAC18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butylphenyl)-21-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
SMILESCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc4c(cc1B3c1ccc(-c3ccc5c(c3)sc3ccccc35)cc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1)OCCO4
InChIInChI=1S/C69H63BN2O2S/c1-42-33-60-66-61(34-42)72(53-36-47(43-15-21-49(22-16-43)67(2,3)4)35-48(37-53)44-17-23-50(24-18-44)68(5,6)7)58-38-45(46-19-29-55-54-13-11-12-14-64(54)75-65(55)39-46)20-30-56(58)70(66)57-40-62-63(74-32-31-73-62)41-59(57)71(60)52-27-25-51(26-28-52)69(8,9)10/h11-30,33-41H,31-32H2,1-10H3
InChIKeyUUSMCLKGRFELPF-UHFFFAOYSA-N
MW995.15 g/mol
LogP17.11
Rot. Bonds5

About 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butylphenyl)-21-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butylphenyl)-21-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (PubChem CID 171049614) has the molecular formula C69H63BN2O2S and a molecular weight of 995.15 g/mol. Its IUPAC name is 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butylphenyl)-21-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

Molecular Properties

Compound Name18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butylphenyl)-21-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
PubChem CID171049614
Molecular FormulaC69H63BN2O2S
Molecular Weight995.15 g/mol
Exact Mass994.47
IUPAC Name18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butylphenyl)-21-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
SMILESCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc4c(cc1B3c1ccc(-c3ccc5c(c3)sc3ccccc35)cc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1)OCCO4
InChIInChI=1S/C69H63BN2O2S/c1-42-33-60-66-61(34-42)72(53-36-47(43-15-21-49(22-16-43)67(2,3)4)35-48(37-53)44-17-23-50(24-18-44)68(5,6)7)58-38-45(46-19-29-55-54-13-11-12-14-64(54)75-65(55)39-46)20-30-56(58)70(66)57-40-62-63(74-32-31-73-62)41-59(57)71(60)52-27-25-51(26-28-52)69(8,9)10/h11-30,33-41H,31-32H2,1-10H3
InChIKeyUUSMCLKGRFELPF-UHFFFAOYSA-N
XLogP17.11
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.15
LogP ≤ 517.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butylphenyl)-21-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-18-dibenzothiophen-3-yl-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-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 171422594
8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-3-yl-11-methyl-14-phenyl-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-nonaene
CID 171049510
18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
CID 171049915
19-[3,5-bis(4-tert-butylphenyl)phenyl]-13,22-bis(4-tert-butylphenyl)-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene
CID 171049911
12-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-18-(4-dibenzothiophen-3-ylphenyl)-15-methyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene
CID 171049416
19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-dibenzothiophen-3-yl-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene
CID 171049574
19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-1,13,19-triazahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene
CID 171049876
19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),23-octaene
CID 174022375
14-(4-tert-butyl-2,6-dimethylphenyl)-4-dibenzothiophen-3-yl-8-(4-dibenzothiophen-3-ylphenyl)-11-methyl-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(24),10,12,15,17(21),22-nonaene
CID 171049395
18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-tert-butylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
CID 171049922
8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-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-nonaene
CID 171049515
14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-17-dibenzofuran-3-yl-8-(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-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 171422706

Frequently Asked Questions

What is the IUPAC name of 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butylphenyl)-21-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?
The IUPAC name of 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butylphenyl)-21-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (CID 171049614) is 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butylphenyl)-21-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.
What is the SMILES notation for 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butylphenyl)-21-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?
The canonical SMILES for 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butylphenyl)-21-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc4c(cc1B3c1ccc(-c3ccc5c(c3)sc3ccccc35)cc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1)OCCO4.
What is the InChIKey of 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butylphenyl)-21-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?
The InChIKey is UUSMCLKGRFELPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H63BN2O2S/c1-42-33-60-66-61(34-42)72(53-36-47(43-15-21-49(22-16-43)67(2,3)4)35-48(37-53)44-17-23-50(24-18-44)68(5,6)7)58-38-45(46-19-29-55-54-13-11-12-14-64(54)75-65(55)39-46)20-30-56(58)70(66)57-40-62-63(74-32-31-73-62)41-59(57)71(60)52-27-25-51(26-28-52)69(8,9)10/h11-30,33-41H,31-32H2,1-10H3.
What are the key properties of 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butylphenyl)-21-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?
18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butylphenyl)-21-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene has a molecular weight of 995.15 g/mol, XLogP of 17.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butylphenyl)-21-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is sourced from PubChem (CID 171049614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).