4,9,16,27-tetratert-butyl-19,19-dimethyl-23-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaene

C49H54BNO — CID 163240065

IUPAC4,9,16,27-tetratert-butyl-19,19-dimethyl-23-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaene
SMILESCC(C)(C)c1cc2c3c(c1)C(C)(C)c1cc4oc5ccc(C(C)(C)C)cc5c4cc1B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13
InChIInChI=1S/C49H54BNO/c1-45(2,3)27-15-17-39-31(19-27)34-21-29(47(7,8)9)23-38-44(34)51(39)40-24-30(48(10,11)12)22-36-43(40)50(38)37-25-33-32-20-28(46(4,5)6)16-18-41(32)52-42(33)26-35(37)49(36,13)14/h15-26H,1-14H3
InChIKeyNNNPNJFZDTWYAW-UHFFFAOYSA-N
MW683.79 g/mol
LogP11.34
Rot. Bonds

About 4,9,16,27-tetratert-butyl-19,19-dimethyl-23-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaene

4,9,16,27-tetratert-butyl-19,19-dimethyl-23-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaene (PubChem CID 163240065) has the molecular formula C49H54BNO and a molecular weight of 683.79 g/mol. Its IUPAC name is 4,9,16,27-tetratert-butyl-19,19-dimethyl-23-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaene.

Molecular Properties

Compound Name4,9,16,27-tetratert-butyl-19,19-dimethyl-23-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaene
PubChem CID163240065
Molecular FormulaC49H54BNO
Molecular Weight683.79 g/mol
Exact Mass683.43
IUPAC Name4,9,16,27-tetratert-butyl-19,19-dimethyl-23-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaene
SMILESCC(C)(C)c1cc2c3c(c1)C(C)(C)c1cc4oc5ccc(C(C)(C)C)cc5c4cc1B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13
InChIInChI=1S/C49H54BNO/c1-45(2,3)27-15-17-39-31(19-27)34-21-29(47(7,8)9)23-38-44(34)51(39)40-24-30(48(10,11)12)22-36-43(40)50(38)37-25-33-32-20-28(46(4,5)6)16-18-41(32)52-42(33)26-35(37)49(36,13)14/h15-26H,1-14H3
InChIKeyNNNPNJFZDTWYAW-UHFFFAOYSA-N
XLogP11.34
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.79
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,9,16,27-tetratert-butyl-19,19-dimethyl-23-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaene with MolForge

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Related Compounds

7,12,23,30,35-pentatert-butyl-20,20-dimethyl-16,26-diaza-1-boraundecacyclo[19.16.1.15,9.126,33.02,19.04,17.010,15.025,38.027,32.016,40.037,39]tetraconta-2,4(17),5(40),6,8,10(15),11,13,18,21(38),22,24,27(32),28,30,33(39),34,36-octadecaene
CID 166006498
7,12,30,35-tetratert-butyl-20,20,23-trimethyl-16,26-diaza-1-boraundecacyclo[19.16.1.15,9.126,33.02,19.04,17.010,15.025,38.027,32.016,40.037,39]tetraconta-2,4(17),5(40),6,8,10(15),11,13,18,21(38),22,24,27(32),28,30,33(39),34,36-octadecaene
CID 166006456
N-(4-tert-butylphenyl)-9-phenyl-N-[3-(4,9,16,27-tetratert-butyl-19,19-dimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)phenyl]carbazol-3-amine
CID 171468851
11,16,23,37,44,49-hexatert-butyl-30-phenyl-26,34-dioxa-20,30,40-triaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9,11,13(55),14(19),15,17,21(54),22,24,27,32,35,37,39(52),41(46),42,44,47(53),48,50-tetracosaene
CID 156621673
4,9,16-tritert-butyl-28-(4-tert-butylphenyl)-19,19,22,27-tetramethyl-13,28-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20(32),21(29),30-dodecaene
CID 166006464
9,9-dimethyl-N,N-bis(4-methylphenyl)-8-(4,9,27-tritert-butyl-16,19,19-trimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)fluoren-2-amine
CID 171468814
6,11,17-tritert-butyl-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 155637072
6,38-ditert-butyl-11,31-bis(4-tert-butylphenyl)-12,17,25,30,35,35-hexamethyl-2,11,31-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(39),3(8),4,6,9(41),10(18),19,22,24(32),33,36(40),37-dodecaene
CID 170544125
N-(2,3,4,5,6-pentadeuteriophenyl)-9-phenyl-N-[3-(4,9,27-tritert-butyl-16,19,19-trimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)phenyl]carbazol-3-amine
CID 171468845
6,11,17,22,31,36-hexatert-butyl-2,26,40-triaza-14-boratridecacyclo[25.15.1.12,9.115,19.129,33.03,8.014,43.020,25.028,41.034,39.013,46.026,45.040,44]hexatetraconta-1(43),3(8),4,6,9(46),10,12,15,17,19(45),20(25),21,23,27,29,31,33(44),34(39),35,37,41-henicosaene
CID 171599908
11,16,28,33-tetratert-butyl-1,7,37-triaza-19,25-diboratridecacyclo[22.18.1.12,6.17,14.125,38.126,30.08,13.020,43.031,36.018,46.019,47.037,45.042,44]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene
CID 176851519
4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24(32),25,27,29,33-heptadecaene
CID 174127141

Frequently Asked Questions

What is the IUPAC name of 4,9,16,27-tetratert-butyl-19,19-dimethyl-23-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaene?
The IUPAC name of 4,9,16,27-tetratert-butyl-19,19-dimethyl-23-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaene (CID 163240065) is 4,9,16,27-tetratert-butyl-19,19-dimethyl-23-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaene.
What is the SMILES notation for 4,9,16,27-tetratert-butyl-19,19-dimethyl-23-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaene?
The canonical SMILES for 4,9,16,27-tetratert-butyl-19,19-dimethyl-23-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaene is CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cc4oc5ccc(C(C)(C)C)cc5c4cc1B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13.
What is the InChIKey of 4,9,16,27-tetratert-butyl-19,19-dimethyl-23-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaene?
The InChIKey is NNNPNJFZDTWYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54BNO/c1-45(2,3)27-15-17-39-31(19-27)34-21-29(47(7,8)9)23-38-44(34)51(39)40-24-30(48(10,11)12)22-36-43(40)50(38)37-25-33-32-20-28(46(4,5)6)16-18-41(32)52-42(33)26-35(37)49(36,13)14/h15-26H,1-14H3.
What are the key properties of 4,9,16,27-tetratert-butyl-19,19-dimethyl-23-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaene?
4,9,16,27-tetratert-butyl-19,19-dimethyl-23-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaene has a molecular weight of 683.79 g/mol, XLogP of 11.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,16,27-tetratert-butyl-19,19-dimethyl-23-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaene is sourced from PubChem (CID 163240065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).