11-tert-butyl-3,8-dimethyl-33,33-diphenyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.017,22.027,32.013,41.038,40]hentetraconta-9,11,13(41),14,17,19,21,23,25(39),27,29,31,34,36,38(40)-pentadecaene

C55H47BN2O — CID 174130661

IUPAC11-tert-butyl-3,8-dimethyl-33,33-diphenyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.017,22.027,32.013,41.038,40]hentetraconta-9,11,13(41),14,17,19,21,23,25(39),27,29,31,34,36,38(40)-pentadecaene
SMILESCC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3B1c3cccc4c3N(c3ccccc3C4(c3ccccc3)c3ccccc3)c3cc4c(oc5ccccc54)c-2c31
InChIInChI=1S/C55H47BN2O/c1-52(2,3)36-31-39-47-48-45(33-38-37-23-12-15-28-46(37)59-51(38)47)57-44-27-14-13-24-40(44)55(34-19-8-6-9-20-34,35-21-10-7-11-22-35)41-25-18-26-43(50(41)57)56(48)58-49(39)42(32-36)53(4)29-16-17-30-54(53,58)5/h6-15,18-28,31-33H,16-17,29-30H2,1-5H3
InChIKeyYTIMTWBLGOJWGR-UHFFFAOYSA-N
MW762.81 g/mol
LogP12.56
Rot. Bonds2

About 11-tert-butyl-3,8-dimethyl-33,33-diphenyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.017,22.027,32.013,41.038,40]hentetraconta-9,11,13(41),14,17,19,21,23,25(39),27,29,31,34,36,38(40)-pentadecaene

11-tert-butyl-3,8-dimethyl-33,33-diphenyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.017,22.027,32.013,41.038,40]hentetraconta-9,11,13(41),14,17,19,21,23,25(39),27,29,31,34,36,38(40)-pentadecaene (PubChem CID 174130661) has the molecular formula C55H47BN2O and a molecular weight of 762.81 g/mol. Its IUPAC name is 11-tert-butyl-3,8-dimethyl-33,33-diphenyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.017,22.027,32.013,41.038,40]hentetraconta-9,11,13(41),14,17,19,21,23,25(39),27,29,31,34,36,38(40)-pentadecaene.

Molecular Properties

Compound Name11-tert-butyl-3,8-dimethyl-33,33-diphenyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.017,22.027,32.013,41.038,40]hentetraconta-9,11,13(41),14,17,19,21,23,25(39),27,29,31,34,36,38(40)-pentadecaene
PubChem CID174130661
Molecular FormulaC55H47BN2O
Molecular Weight762.81 g/mol
Exact Mass762.38
IUPAC Name11-tert-butyl-3,8-dimethyl-33,33-diphenyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.017,22.027,32.013,41.038,40]hentetraconta-9,11,13(41),14,17,19,21,23,25(39),27,29,31,34,36,38(40)-pentadecaene
SMILESCC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3B1c3cccc4c3N(c3ccccc3C4(c3ccccc3)c3ccccc3)c3cc4c(oc5ccccc54)c-2c31
InChIInChI=1S/C55H47BN2O/c1-52(2,3)36-31-39-47-48-45(33-38-37-23-12-15-28-46(37)59-51(38)47)57-44-27-14-13-24-40(44)55(34-19-8-6-9-20-34,35-21-10-7-11-22-35)41-25-18-26-43(50(41)57)56(48)58-49(39)42(32-36)53(4)29-16-17-30-54(53,58)5/h6-15,18-28,31-33H,16-17,29-30H2,1-5H3
InChIKeyYTIMTWBLGOJWGR-UHFFFAOYSA-N
XLogP12.56
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.81
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-tert-butyl-3,8-dimethyl-33,33-diphenyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.017,22.027,32.013,41.038,40]hentetraconta-9,11,13(41),14,17,19,21,23,25(39),27,29,31,34,36,38(40)-pentadecaene with MolForge

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Related Compounds

11-tert-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaen-16-ol
CID 174132296
11-tert-butyl-3,8-dimethylspiro[2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene-30,9'-fluorene]
CID 174126479
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
11-tert-butyl-3,8,30,30-tetramethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene
CID 174126477
34-tert-butyl-26,31-dimethyl-12-methylidene-9,9-diphenyl-10-[(Z)-prop-1-enyl]-15-oxa-2,25-diaza-1-boradecacyclo[22.12.1.125,32.02,11.03,8.013,37.014,22.016,21.026,31.036,38]octatriaconta-3,5,7,10,13,16,18,20,22,24(37),32(38),33,35-tridecaene
CID 174139372
27-(4-tert-butyl-2-phenylphenyl)-36,36-dimethyl-9,9-diphenyl-17-oxa-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene
CID 174130421
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
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
16-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaene
CID 174135827
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
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-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

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-3,8-dimethyl-33,33-diphenyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.017,22.027,32.013,41.038,40]hentetraconta-9,11,13(41),14,17,19,21,23,25(39),27,29,31,34,36,38(40)-pentadecaene?
The IUPAC name of 11-tert-butyl-3,8-dimethyl-33,33-diphenyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.017,22.027,32.013,41.038,40]hentetraconta-9,11,13(41),14,17,19,21,23,25(39),27,29,31,34,36,38(40)-pentadecaene (CID 174130661) is 11-tert-butyl-3,8-dimethyl-33,33-diphenyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.017,22.027,32.013,41.038,40]hentetraconta-9,11,13(41),14,17,19,21,23,25(39),27,29,31,34,36,38(40)-pentadecaene.
What is the SMILES notation for 11-tert-butyl-3,8-dimethyl-33,33-diphenyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.017,22.027,32.013,41.038,40]hentetraconta-9,11,13(41),14,17,19,21,23,25(39),27,29,31,34,36,38(40)-pentadecaene?
The canonical SMILES for 11-tert-butyl-3,8-dimethyl-33,33-diphenyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.017,22.027,32.013,41.038,40]hentetraconta-9,11,13(41),14,17,19,21,23,25(39),27,29,31,34,36,38(40)-pentadecaene is CC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3B1c3cccc4c3N(c3ccccc3C4(c3ccccc3)c3ccccc3)c3cc4c(oc5ccccc54)c-2c31.
What is the InChIKey of 11-tert-butyl-3,8-dimethyl-33,33-diphenyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.017,22.027,32.013,41.038,40]hentetraconta-9,11,13(41),14,17,19,21,23,25(39),27,29,31,34,36,38(40)-pentadecaene?
The InChIKey is YTIMTWBLGOJWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H47BN2O/c1-52(2,3)36-31-39-47-48-45(33-38-37-23-12-15-28-46(37)59-51(38)47)57-44-27-14-13-24-40(44)55(34-19-8-6-9-20-34,35-21-10-7-11-22-35)41-25-18-26-43(50(41)57)56(48)58-49(39)42(32-36)53(4)29-16-17-30-54(53,58)5/h6-15,18-28,31-33H,16-17,29-30H2,1-5H3.
What are the key properties of 11-tert-butyl-3,8-dimethyl-33,33-diphenyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.017,22.027,32.013,41.038,40]hentetraconta-9,11,13(41),14,17,19,21,23,25(39),27,29,31,34,36,38(40)-pentadecaene?
11-tert-butyl-3,8-dimethyl-33,33-diphenyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.017,22.027,32.013,41.038,40]hentetraconta-9,11,13(41),14,17,19,21,23,25(39),27,29,31,34,36,38(40)-pentadecaene has a molecular weight of 762.81 g/mol, XLogP of 12.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-3,8-dimethyl-33,33-diphenyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.017,22.027,32.013,41.038,40]hentetraconta-9,11,13(41),14,17,19,21,23,25(39),27,29,31,34,36,38(40)-pentadecaene is sourced from PubChem (CID 174130661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).