6,11-ditert-butyl-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene

C44H35BN2S2 — CID 174130102

IUPAC6,11-ditert-butyl-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2B1c2cccc4c2N(c2ccccc2S4)c2c1c-3cc1c2sc2ccccc21
InChIInChI=1S/C44H35BN2S2/c1-43(2,3)24-18-19-33-27(20-24)29-21-25(44(4,5)6)22-30-28-23-31-26-12-7-9-15-35(26)49-42(31)41-38(28)45(47(33)39(29)30)32-13-11-17-37-40(32)46(41)34-14-8-10-16-36(34)48-37/h7-23H,1-6H3
InChIKeyQSAICQHBBGOSDZ-UHFFFAOYSA-N
MW666.72 g/mol
LogP11.64
Rot. Bonds

About 6,11-ditert-butyl-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene

6,11-ditert-butyl-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene (PubChem CID 174130102) has the molecular formula C44H35BN2S2 and a molecular weight of 666.72 g/mol. Its IUPAC name is 6,11-ditert-butyl-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene.

Molecular Properties

Compound Name6,11-ditert-butyl-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene
PubChem CID174130102
Molecular FormulaC44H35BN2S2
Molecular Weight666.72 g/mol
Exact Mass666.23
IUPAC Name6,11-ditert-butyl-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2B1c2cccc4c2N(c2ccccc2S4)c2c1c-3cc1c2sc2ccccc21
InChIInChI=1S/C44H35BN2S2/c1-43(2,3)24-18-19-33-27(20-24)29-21-25(44(4,5)6)22-30-28-23-31-26-12-7-9-15-35(26)49-42(31)41-38(28)45(47(33)39(29)30)32-13-11-17-37-40(32)46(41)34-14-8-10-16-36(34)48-37/h7-23H,1-6H3
InChIKeyQSAICQHBBGOSDZ-UHFFFAOYSA-N
XLogP11.64
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.72
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,11-ditert-butyl-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene 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

6,11-ditert-butyl-N,N-diphenyl-26-thia-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,20,22,24,27,29,31(33)-pentadecaen-16-amine
CID 174127294
6,11-bis(6-tricyclo[4.3.1.03,8]decanyl)-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene
CID 174142343
6,11-ditert-butyl-33,33-diphenyl-17-thia-2,26-diaza-33-sila-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.018,23.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(39),27,29,31,34,36,38(40)-octadecaene
CID 174127607
8-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-4-amine
CID 174130122
26,31-ditert-butyl-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-9-thia-11,35-diaza-1-boradecacyclo[21.12.1.124,28.02,10.03,8.012,36.013,21.015,20.029,34.035,37]heptatriaconta-2(10),3,5,7,12,15,17,19,21,23(36),24,26,28(37),29(34),30,32-hexadecaene
CID 174129614
6,11-ditert-butyl-26-dibenzofuran-2-yl-23,36-dioxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.029,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14(40),15,17,19,21,24,27,29(37),30,32,34,38-octadecaene
CID 174130078
6,11,23-tritert-butyl-16-(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene
CID 168797328
28-tert-butyl-8-phenyl-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2,4,6,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene
CID 168776061
11-(4-tert-butyl-2-phenylphenyl)-9,21,29-trithia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene
CID 174129643
26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-37-oxa-10,30-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaen-14-amine
CID 174126873
4,9,16,22,29-pentatert-butyl-26-dibenzothiophen-4-yl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene
CID 176813774
4,9-ditert-butyl-39-(4-phenylphenyl)-35-oxa-16-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.028,36.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27,29,31,33,36-octadecaene
CID 174129035

Frequently Asked Questions

What is the IUPAC name of 6,11-ditert-butyl-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene?
The IUPAC name of 6,11-ditert-butyl-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene (CID 174130102) is 6,11-ditert-butyl-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene.
What is the SMILES notation for 6,11-ditert-butyl-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene?
The canonical SMILES for 6,11-ditert-butyl-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2B1c2cccc4c2N(c2ccccc2S4)c2c1c-3cc1c2sc2ccccc21.
What is the InChIKey of 6,11-ditert-butyl-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene?
The InChIKey is QSAICQHBBGOSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35BN2S2/c1-43(2,3)24-18-19-33-27(20-24)29-21-25(44(4,5)6)22-30-28-23-31-26-12-7-9-15-35(26)49-42(31)41-38(28)45(47(33)39(29)30)32-13-11-17-37-40(32)46(41)34-14-8-10-16-36(34)48-37/h7-23H,1-6H3.
What are the key properties of 6,11-ditert-butyl-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene?
6,11-ditert-butyl-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene has a molecular weight of 666.72 g/mol, XLogP of 11.64, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-ditert-butyl-23,33-dithia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene is sourced from PubChem (CID 174130102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).