11-(4-tert-butyl-2-phenylphenyl)-3-oxa-26-thia-11,33-diaza-1-boranonacyclo[18.13.1.121,25.02,10.04,9.012,34.014,19.027,32.033,35]pentatriaconta-2(10),4,6,8,12,14,16,18,20(34),21(35),22,24,27,29,31-pentadecaene

C46H33BN2OS — CID 174126882

IUPAC11-(4-tert-butyl-2-phenylphenyl)-3-oxa-26-thia-11,33-diaza-1-boranonacyclo[18.13.1.121,25.02,10.04,9.012,34.014,19.027,32.033,35]pentatriaconta-2(10),4,6,8,12,14,16,18,20(34),21(35),22,24,27,29,31-pentadecaene
SMILESCC(C)(C)c1ccc(N2c3cc4ccccc4c4c3B(c3oc5ccccc5c32)N2c3ccccc3Sc3cccc-4c32)c(-c2ccccc2)c1
InChIInChI=1S/C46H33BN2OS/c1-46(2,3)30-24-25-35(34(27-30)28-14-5-4-6-15-28)48-37-26-29-16-7-8-17-31(29)41-33-19-13-23-40-43(33)49(36-20-10-12-22-39(36)51-40)47(42(37)41)45-44(48)32-18-9-11-21-38(32)50-45/h4-27H,1-3H3
InChIKeyBQMVJBKMUYYUTR-UHFFFAOYSA-N
MW672.66 g/mol
LogP11.72
Rot. Bonds2

About 11-(4-tert-butyl-2-phenylphenyl)-3-oxa-26-thia-11,33-diaza-1-boranonacyclo[18.13.1.121,25.02,10.04,9.012,34.014,19.027,32.033,35]pentatriaconta-2(10),4,6,8,12,14,16,18,20(34),21(35),22,24,27,29,31-pentadecaene

11-(4-tert-butyl-2-phenylphenyl)-3-oxa-26-thia-11,33-diaza-1-boranonacyclo[18.13.1.121,25.02,10.04,9.012,34.014,19.027,32.033,35]pentatriaconta-2(10),4,6,8,12,14,16,18,20(34),21(35),22,24,27,29,31-pentadecaene (PubChem CID 174126882) has the molecular formula C46H33BN2OS and a molecular weight of 672.66 g/mol. Its IUPAC name is 11-(4-tert-butyl-2-phenylphenyl)-3-oxa-26-thia-11,33-diaza-1-boranonacyclo[18.13.1.121,25.02,10.04,9.012,34.014,19.027,32.033,35]pentatriaconta-2(10),4,6,8,12,14,16,18,20(34),21(35),22,24,27,29,31-pentadecaene.

Molecular Properties

Compound Name11-(4-tert-butyl-2-phenylphenyl)-3-oxa-26-thia-11,33-diaza-1-boranonacyclo[18.13.1.121,25.02,10.04,9.012,34.014,19.027,32.033,35]pentatriaconta-2(10),4,6,8,12,14,16,18,20(34),21(35),22,24,27,29,31-pentadecaene
PubChem CID174126882
Molecular FormulaC46H33BN2OS
Molecular Weight672.66 g/mol
Exact Mass672.24
IUPAC Name11-(4-tert-butyl-2-phenylphenyl)-3-oxa-26-thia-11,33-diaza-1-boranonacyclo[18.13.1.121,25.02,10.04,9.012,34.014,19.027,32.033,35]pentatriaconta-2(10),4,6,8,12,14,16,18,20(34),21(35),22,24,27,29,31-pentadecaene
SMILESCC(C)(C)c1ccc(N2c3cc4ccccc4c4c3B(c3oc5ccccc5c32)N2c3ccccc3Sc3cccc-4c32)c(-c2ccccc2)c1
InChIInChI=1S/C46H33BN2OS/c1-46(2,3)30-24-25-35(34(27-30)28-14-5-4-6-15-28)48-37-26-29-16-7-8-17-31(29)41-33-19-13-23-40-43(33)49(36-20-10-12-22-39(36)51-40)47(42(37)41)45-44(48)32-18-9-11-21-38(32)50-45/h4-27H,1-3H3
InChIKeyBQMVJBKMUYYUTR-UHFFFAOYSA-N
XLogP11.72
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.66
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-(4-tert-butyl-2-phenylphenyl)-3-oxa-26-thia-11,33-diaza-1-boranonacyclo[18.13.1.121,25.02,10.04,9.012,34.014,19.027,32.033,35]pentatriaconta-2(10),4,6,8,12,14,16,18,20(34),21(35),22,24,27,29,31-pentadecaene with MolForge

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Related Compounds

24-(4-tert-butyl-2-phenylphenyl)-9,34-dioxa-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene
CID 174126699
24-(4-tert-butyl-2-phenylphenyl)-29,29,32,32-tetramethylspiro[36-oxa-2,24-diaza-9-sila-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(33),34-pentadecaene-9,5'-benzo[b][1]benzosilole]
CID 174126894
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
16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-27-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.020,28.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18,20(28),21,23,25,29-tetradecaene
CID 174126112
26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12,14,16(42),17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-13-amine
CID 174126844
15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-oxa-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.018,23.030,39.033,38.040,42]dotetraconta-2(14),4,6(11),12,16,18,20,22,24(41),25,27,29(42),30(39),31,33,35,37-heptadecaene
CID 174132847
15-(4-tert-butylphenyl)-26-(4-tert-butyl-2-phenylphenyl)-29-(2-methylphenyl)-18-oxa-10-thia-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene
CID 174124711
27-(4-tert-butyl-2-phenylphenyl)-9,9,32,32,35,35-hexamethyl-17,39-dioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene
CID 174129589
26-(4-tert-butyl-2-phenylphenyl)-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene
CID 174126842
19-(4-tert-butyl-2-phenylphenyl)-31-phenyl-35-(4-phenylphenyl)-6-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.07,16.09,14.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24,26,28(36),29(34),30,32-hexadecaene
CID 174131278
37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-3-oxa-32-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.025,33.026,31]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25(33),26,28,30,34-hexadecaene
CID 174128679
24-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-9,9-diphenyl-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.028,36.030,35.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(36),30,32,34-heptadecaene
CID 174126215

Frequently Asked Questions

What is the IUPAC name of 11-(4-tert-butyl-2-phenylphenyl)-3-oxa-26-thia-11,33-diaza-1-boranonacyclo[18.13.1.121,25.02,10.04,9.012,34.014,19.027,32.033,35]pentatriaconta-2(10),4,6,8,12,14,16,18,20(34),21(35),22,24,27,29,31-pentadecaene?
The IUPAC name of 11-(4-tert-butyl-2-phenylphenyl)-3-oxa-26-thia-11,33-diaza-1-boranonacyclo[18.13.1.121,25.02,10.04,9.012,34.014,19.027,32.033,35]pentatriaconta-2(10),4,6,8,12,14,16,18,20(34),21(35),22,24,27,29,31-pentadecaene (CID 174126882) is 11-(4-tert-butyl-2-phenylphenyl)-3-oxa-26-thia-11,33-diaza-1-boranonacyclo[18.13.1.121,25.02,10.04,9.012,34.014,19.027,32.033,35]pentatriaconta-2(10),4,6,8,12,14,16,18,20(34),21(35),22,24,27,29,31-pentadecaene.
What is the SMILES notation for 11-(4-tert-butyl-2-phenylphenyl)-3-oxa-26-thia-11,33-diaza-1-boranonacyclo[18.13.1.121,25.02,10.04,9.012,34.014,19.027,32.033,35]pentatriaconta-2(10),4,6,8,12,14,16,18,20(34),21(35),22,24,27,29,31-pentadecaene?
The canonical SMILES for 11-(4-tert-butyl-2-phenylphenyl)-3-oxa-26-thia-11,33-diaza-1-boranonacyclo[18.13.1.121,25.02,10.04,9.012,34.014,19.027,32.033,35]pentatriaconta-2(10),4,6,8,12,14,16,18,20(34),21(35),22,24,27,29,31-pentadecaene is CC(C)(C)c1ccc(N2c3cc4ccccc4c4c3B(c3oc5ccccc5c32)N2c3ccccc3Sc3cccc-4c32)c(-c2ccccc2)c1.
What is the InChIKey of 11-(4-tert-butyl-2-phenylphenyl)-3-oxa-26-thia-11,33-diaza-1-boranonacyclo[18.13.1.121,25.02,10.04,9.012,34.014,19.027,32.033,35]pentatriaconta-2(10),4,6,8,12,14,16,18,20(34),21(35),22,24,27,29,31-pentadecaene?
The InChIKey is BQMVJBKMUYYUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33BN2OS/c1-46(2,3)30-24-25-35(34(27-30)28-14-5-4-6-15-28)48-37-26-29-16-7-8-17-31(29)41-33-19-13-23-40-43(33)49(36-20-10-12-22-39(36)51-40)47(42(37)41)45-44(48)32-18-9-11-21-38(32)50-45/h4-27H,1-3H3.
What are the key properties of 11-(4-tert-butyl-2-phenylphenyl)-3-oxa-26-thia-11,33-diaza-1-boranonacyclo[18.13.1.121,25.02,10.04,9.012,34.014,19.027,32.033,35]pentatriaconta-2(10),4,6,8,12,14,16,18,20(34),21(35),22,24,27,29,31-pentadecaene?
11-(4-tert-butyl-2-phenylphenyl)-3-oxa-26-thia-11,33-diaza-1-boranonacyclo[18.13.1.121,25.02,10.04,9.012,34.014,19.027,32.033,35]pentatriaconta-2(10),4,6,8,12,14,16,18,20(34),21(35),22,24,27,29,31-pentadecaene has a molecular weight of 672.66 g/mol, XLogP of 11.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-tert-butyl-2-phenylphenyl)-3-oxa-26-thia-11,33-diaza-1-boranonacyclo[18.13.1.121,25.02,10.04,9.012,34.014,19.027,32.033,35]pentatriaconta-2(10),4,6,8,12,14,16,18,20(34),21(35),22,24,27,29,31-pentadecaene is sourced from PubChem (CID 174126882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).