28-tert-butyl-14,14,21-trimethyl-18,24-dioxa-32-thia-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene

C37H33BO2S — CID 171750825

IUPAC28-tert-butyl-14,14,21-trimethyl-18,24-dioxa-32-thia-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene
SMILESCc1cc2c3c(c1)Oc1c(sc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1O2)C(C)(C)c1ccc2c(c1-3)CCC2
InChIInChI=1S/C37H33BO2S/c1-19-14-29-33-30(15-19)40-34-24-16-21(36(2,3)4)11-13-31(24)41-35(34)38(33)27-17-23-26(18-28(27)39-29)37(5,6)25-12-10-20-8-7-9-22(20)32(23)25/h10-18H,7-9H2,1-6H3
InChIKeySUEBHGNDJNDJON-UHFFFAOYSA-N
MW552.55 g/mol
LogP8.03
Rot. Bonds

About 28-tert-butyl-14,14,21-trimethyl-18,24-dioxa-32-thia-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene

28-tert-butyl-14,14,21-trimethyl-18,24-dioxa-32-thia-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene (PubChem CID 171750825) has the molecular formula C37H33BO2S and a molecular weight of 552.55 g/mol. Its IUPAC name is 28-tert-butyl-14,14,21-trimethyl-18,24-dioxa-32-thia-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene.

Molecular Properties

Compound Name28-tert-butyl-14,14,21-trimethyl-18,24-dioxa-32-thia-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene
PubChem CID171750825
Molecular FormulaC37H33BO2S
Molecular Weight552.55 g/mol
Exact Mass552.23
IUPAC Name28-tert-butyl-14,14,21-trimethyl-18,24-dioxa-32-thia-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene
SMILESCc1cc2c3c(c1)Oc1c(sc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1O2)C(C)(C)c1ccc2c(c1-3)CCC2
InChIInChI=1S/C37H33BO2S/c1-19-14-29-33-30(15-19)40-34-24-16-21(36(2,3)4)11-13-31(24)41-35(34)38(33)27-17-23-26(18-28(27)39-29)37(5,6)25-12-10-20-8-7-9-22(20)32(23)25/h10-18H,7-9H2,1-6H3
InChIKeySUEBHGNDJNDJON-UHFFFAOYSA-N
XLogP8.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 28-tert-butyl-14,14,21-trimethyl-18,24-dioxa-32-thia-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene 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

28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene
CID 171750733
21,21,24,24-tetramethyl-7-(2-methylbutan-2-yl)-14-(2,4,6-trimethylphenyl)-11,17-dioxa-3-thia-15-aza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene
CID 176602133
4-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-1-amine
CID 174265696
N,N-bis(4-tert-butylphenyl)-2-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethylfluoren-4-amine
CID 174265684
28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene
CID 171750717
7-tert-butyl-11,17-dioxa-3,25-dithia-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19,21,23-undecaene
CID 157433188
25-tert-butyl-18-methyl-N,N-bis(4-methylphenyl)-4,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-amine
CID 171448838
18,28,38-trimethyl-15,21,25,31,41-pentaoxa-7,49-dithia-35-aza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
CID 162713954
N,N-bis(4-tert-butylphenyl)-3-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)dibenzothiophen-1-amine
CID 174265950
18-tert-butyl-4,11-dimethyl-14-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
CID 174046176
5-(25-tert-butyl-10,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.04,9.020,31.022,30.023,28]hentriaconta-2(14),3(11),4,6,8,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-yl)-11,11-dimethylindeno[1,2-b]carbazole
CID 176626895
11-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
CID 176602127

Frequently Asked Questions

What is the IUPAC name of 28-tert-butyl-14,14,21-trimethyl-18,24-dioxa-32-thia-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene?
The IUPAC name of 28-tert-butyl-14,14,21-trimethyl-18,24-dioxa-32-thia-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene (CID 171750825) is 28-tert-butyl-14,14,21-trimethyl-18,24-dioxa-32-thia-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene.
What is the SMILES notation for 28-tert-butyl-14,14,21-trimethyl-18,24-dioxa-32-thia-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene?
The canonical SMILES for 28-tert-butyl-14,14,21-trimethyl-18,24-dioxa-32-thia-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene is Cc1cc2c3c(c1)Oc1c(sc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1O2)C(C)(C)c1ccc2c(c1-3)CCC2.
What is the InChIKey of 28-tert-butyl-14,14,21-trimethyl-18,24-dioxa-32-thia-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene?
The InChIKey is SUEBHGNDJNDJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33BO2S/c1-19-14-29-33-30(15-19)40-34-24-16-21(36(2,3)4)11-13-31(24)41-35(34)38(33)27-17-23-26(18-28(27)39-29)37(5,6)25-12-10-20-8-7-9-22(20)32(23)25/h10-18H,7-9H2,1-6H3.
What are the key properties of 28-tert-butyl-14,14,21-trimethyl-18,24-dioxa-32-thia-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene?
28-tert-butyl-14,14,21-trimethyl-18,24-dioxa-32-thia-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene has a molecular weight of 552.55 g/mol, XLogP of 8.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 28-tert-butyl-14,14,21-trimethyl-18,24-dioxa-32-thia-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene is sourced from PubChem (CID 171750825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).