25-tert-butyl-15-(2-methylphenyl)-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene

C47H38BNOSi — CID 163940761

IUPAC25-tert-butyl-15-(2-methylphenyl)-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene
SMILESCc1ccccc1N1c2cc3c(cc2B2c4cc(C(C)(C)C)ccc4Oc4cccc1c42)[Si](c1ccccc1)(c1ccccc1)c1ccccc1-3
InChIInChI=1S/C47H38BNOSi/c1-31-16-11-13-22-39(31)49-40-23-15-24-43-46(40)48(38-28-32(47(2,3)4)26-27-42(38)50-43)37-30-45-36(29-41(37)49)35-21-12-14-25-44(35)51(45,33-17-7-5-8-18-33)34-19-9-6-10-20-34/h5-30H,1-4H3
InChIKeyRYLINGAFZVATMI-UHFFFAOYSA-N
MW671.73 g/mol
LogP7.06
Rot. Bonds3

About 25-tert-butyl-15-(2-methylphenyl)-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene

25-tert-butyl-15-(2-methylphenyl)-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene (PubChem CID 163940761) has the molecular formula C47H38BNOSi and a molecular weight of 671.73 g/mol. Its IUPAC name is 25-tert-butyl-15-(2-methylphenyl)-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene.

Molecular Properties

Compound Name25-tert-butyl-15-(2-methylphenyl)-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene
PubChem CID163940761
Molecular FormulaC47H38BNOSi
Molecular Weight671.73 g/mol
Exact Mass671.28
IUPAC Name25-tert-butyl-15-(2-methylphenyl)-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene
SMILESCc1ccccc1N1c2cc3c(cc2B2c4cc(C(C)(C)C)ccc4Oc4cccc1c42)[Si](c1ccccc1)(c1ccccc1)c1ccccc1-3
InChIInChI=1S/C47H38BNOSi/c1-31-16-11-13-22-39(31)49-40-23-15-24-43-46(40)48(38-28-32(47(2,3)4)26-27-42(38)50-43)37-30-45-36(29-41(37)49)35-21-12-14-25-44(35)51(45,33-17-7-5-8-18-33)34-19-9-6-10-20-34/h5-30H,1-4H3
InChIKeyRYLINGAFZVATMI-UHFFFAOYSA-N
XLogP7.06
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.73
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 25-tert-butyl-15-(2-methylphenyl)-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene 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

25-tert-butyl-15-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-18-methyl-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene
CID 163557896
25-tert-butyl-21-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-18-methyl-5,5-diphenyl-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene;25-tert-butyl-21-(4-tert-butylphenyl)-18-methyl-15-(2-methylphenyl)-5,5-diphenyl-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene;25-tert-butyl-18-methyl-5,5,15,21-tetraphenyl-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene;25-tert-butyl-5,5,15,21-tetraphenyl-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
CID 163474614
4,18-ditert-butyl-14-[4-tert-butyl-2-(2,4-dimethylphenyl)phenyl]-8-oxa-14-aza-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 146922040
15-(4-tert-butyl-2-phenylphenyl)-21-(3,5-ditert-butylphenyl)-18,24-dimethyl-5,5-diphenyl-15,21-diaza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene
CID 163815153
25-tert-butyl-17-methyl-11,11,15-triphenyl-21-oxa-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene;15-(4-tert-butylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-11,11,24-triphenyl-21-oxa-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene;25-tert-butyl-11,11,15,19-tetraphenyl-21-oxa-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene;17-methyl-11,11,15-triphenyl-21-oxa-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaene
CID 163692909
4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-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),15,17,19-nonaene
CID 163797081
4-tert-butyl-8,14-bis(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-fluoro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 164703455
15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5,24-triphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene
CID 163627810
18-tert-butyl-14-(4-tert-butyl-2-naphthalen-2-ylphenyl)-4-methyl-8-oxa-14-aza-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 163975964
18-(3,6-ditert-butylcarbazol-9-yl)-15-(2,6-dimethylphenyl)-5,5,24-triphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene
CID 163706612
25-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-11,11,18-triphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene
CID 163496959
N-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-N,5,5-triphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine
CID 163584801

Frequently Asked Questions

What is the IUPAC name of 25-tert-butyl-15-(2-methylphenyl)-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene?
The IUPAC name of 25-tert-butyl-15-(2-methylphenyl)-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene (CID 163940761) is 25-tert-butyl-15-(2-methylphenyl)-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene.
What is the SMILES notation for 25-tert-butyl-15-(2-methylphenyl)-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene?
The canonical SMILES for 25-tert-butyl-15-(2-methylphenyl)-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene is Cc1ccccc1N1c2cc3c(cc2B2c4cc(C(C)(C)C)ccc4Oc4cccc1c42)[Si](c1ccccc1)(c1ccccc1)c1ccccc1-3.
What is the InChIKey of 25-tert-butyl-15-(2-methylphenyl)-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene?
The InChIKey is RYLINGAFZVATMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38BNOSi/c1-31-16-11-13-22-39(31)49-40-23-15-24-43-46(40)48(38-28-32(47(2,3)4)26-27-42(38)50-43)37-30-45-36(29-41(37)49)35-21-12-14-25-44(35)51(45,33-17-7-5-8-18-33)34-19-9-6-10-20-34/h5-30H,1-4H3.
What are the key properties of 25-tert-butyl-15-(2-methylphenyl)-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene?
25-tert-butyl-15-(2-methylphenyl)-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene has a molecular weight of 671.73 g/mol, XLogP of 7.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 25-tert-butyl-15-(2-methylphenyl)-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene is sourced from PubChem (CID 163940761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).