4-tert-butyl-39-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-16-oxa-28-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-pentadecaene

C58H53BN2OS — CID 174130674

IUPAC4-tert-butyl-39-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-16-oxa-28-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-pentadecaene
SMILESCC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)cc5c4N(c4c3c(cc3c4oc4ccccc43)-c3c2ccc2c3sc3ccccc32)C2(C)CCCCC52C)c(-c2ccccc2)c1
InChIInChI=1S/C58H53BN2OS/c1-55(2,3)35-24-26-45(40(30-35)34-18-10-9-11-19-34)61-46-27-25-39-38-21-13-15-23-48(38)63-54(39)49(46)42-33-41-37-20-12-14-22-47(37)62-53(41)52-50(42)59(61)44-32-36(56(4,5)6)31-43-51(44)60(52)58(8)29-17-16-28-57(43,58)7/h9-15,18-27,30-33H,16-17,28-29H2,1-8H3
InChIKeyUZZXRMNQWGLJKK-UHFFFAOYSA-N
MW836.95 g/mol
LogP15.20
Rot. Bonds2

About 4-tert-butyl-39-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-16-oxa-28-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-pentadecaene

4-tert-butyl-39-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-16-oxa-28-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-pentadecaene (PubChem CID 174130674) has the molecular formula C58H53BN2OS and a molecular weight of 836.95 g/mol. Its IUPAC name is 4-tert-butyl-39-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-16-oxa-28-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-pentadecaene.

Molecular Properties

Compound Name4-tert-butyl-39-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-16-oxa-28-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-pentadecaene
PubChem CID174130674
Molecular FormulaC58H53BN2OS
Molecular Weight836.95 g/mol
Exact Mass836.40
IUPAC Name4-tert-butyl-39-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-16-oxa-28-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-pentadecaene
SMILESCC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)cc5c4N(c4c3c(cc3c4oc4ccccc43)-c3c2ccc2c3sc3ccccc32)C2(C)CCCCC52C)c(-c2ccccc2)c1
InChIInChI=1S/C58H53BN2OS/c1-55(2,3)35-24-26-45(40(30-35)34-18-10-9-11-19-34)61-46-27-25-39-38-21-13-15-23-48(38)63-54(39)49(46)42-33-41-37-20-12-14-22-47(37)62-53(41)52-50(42)59(61)44-32-36(56(4,5)6)31-43-51(44)60(52)58(8)29-17-16-28-57(43,58)7/h9-15,18-27,30-33H,16-17,28-29H2,1-8H3
InChIKeyUZZXRMNQWGLJKK-UHFFFAOYSA-N
XLogP15.20
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.95
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-39-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-16-oxa-28-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-pentadecaene with MolForge

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Related Compounds

4,25-ditert-butyl-32-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-N,N-diphenyl-21-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20(28),22(27),23,25,29-dodecaen-16-amine
CID 174124971
4-tert-butyl-39-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-16,36-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.030,35.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27,29(37),30,32,34-pentadecaene
CID 174130654
11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-23,37-dioxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.030,38.031,36.013,41]hentetraconta-9,11,13(41),14(40),15,17,19,21,24,27(39),28,30(38),31,33,35-pentadecaene
CID 174130634
11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17,30-dioxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.029,37.031,36.013,41]hentetraconta-9,11,13(41),14,16(24),18,20,22,25(40),27,29(37),31,33,35,38-pentadecaene
CID 174130632
23-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,26,31,35-heptamethyl-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene
CID 174124816
23-tert-butyl-26,31-dimethyl-16-phenyl-19-(4-phenylphenyl)-10-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.03,11.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2,4,6,8,11,13(18),14,16,21,23,25(34)-dodecaene
CID 174015923
11-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-16-(2,4,6-trimethylphenyl)-22-oxa-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,29.023,28.013,34]tetratriaconta-9,11,13(34),14(33),15,17,20(32),21(29),23,25,27,30-dodecaene
CID 174124860
22,33-ditert-butyl-14,19-dimethyl-26-(2-methylphenyl)-29-oxa-9-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.03,8.012,40.014,19.027,39.028,36.030,35.024,41]hentetraconta-1(40),2(10),3,5,7,11,20(41),21,23,27(39),28(36),30(35),31,33,37-pentadecaene
CID 174128773
22-tert-butyl-14,19-dimethyl-3,34-dioxa-13,26-diaza-25-boradodecacyclo[23.15.1.113,20.126,36.02,10.04,9.012,41.014,19.027,35.028,33.024,43.040,42]tritetraconta-1,4,6,8,10,12(41),20(43),21,23,27(35),28,30,32,36(42),37,39-hexadecaene
CID 174128804
27-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-30-oxa-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),31,33,35,38-octadecaene
CID 174128346
11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,34,34,37,37-hexamethyl-16,41-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27(43),28,30(42),31,33(38),39-pentadecaene
CID 174130647
4,16-ditert-butyl-32-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-23-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),24,26,28-dodecaene
CID 174124853

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-39-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-16-oxa-28-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-pentadecaene?
The IUPAC name of 4-tert-butyl-39-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-16-oxa-28-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-pentadecaene (CID 174130674) is 4-tert-butyl-39-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-16-oxa-28-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-pentadecaene.
What is the SMILES notation for 4-tert-butyl-39-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-16-oxa-28-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-pentadecaene?
The canonical SMILES for 4-tert-butyl-39-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-16-oxa-28-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-pentadecaene is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)cc5c4N(c4c3c(cc3c4oc4ccccc43)-c3c2ccc2c3sc3ccccc32)C2(C)CCCCC52C)c(-c2ccccc2)c1.
What is the InChIKey of 4-tert-butyl-39-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-16-oxa-28-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-pentadecaene?
The InChIKey is UZZXRMNQWGLJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H53BN2OS/c1-55(2,3)35-24-26-45(40(30-35)34-18-10-9-11-19-34)61-46-27-25-39-38-21-13-15-23-48(38)63-54(39)49(46)42-33-41-37-20-12-14-22-47(37)62-53(41)52-50(42)59(61)44-32-36(56(4,5)6)31-43-51(44)60(52)58(8)29-17-16-28-57(43,58)7/h9-15,18-27,30-33H,16-17,28-29H2,1-8H3.
What are the key properties of 4-tert-butyl-39-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-16-oxa-28-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-pentadecaene?
4-tert-butyl-39-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-16-oxa-28-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-pentadecaene has a molecular weight of 836.95 g/mol, XLogP of 15.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-39-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-16-oxa-28-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-pentadecaene is sourced from PubChem (CID 174130674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).