15,21-ditert-butyl-18,24-dioxa-15-aza-1-boranonacyclo[17.15.1.02,17.05,16.06,14.07,11.023,35.025,34.026,31]pentatriaconta-2(17),3,5(16),6(14),7(11),12,19,21,23(35),25(34),26,28,30,32-tetradecaene

C39H36BNO2 — CID 171750698

IUPAC15,21-ditert-butyl-18,24-dioxa-15-aza-1-boranonacyclo[17.15.1.02,17.05,16.06,14.07,11.023,35.025,34.026,31]pentatriaconta-2(17),3,5(16),6(14),7(11),12,19,21,23(35),25(34),26,28,30,32-tetradecaene
SMILESCC(C)(C)c1cc2c3c(c1)Oc1c(ccc4c5c6c(ccc5n(C(C)(C)C)c14)CCC6)B3c1ccc3ccccc3c1O2
InChIInChI=1S/C39H36BNO2/c1-38(2,3)24-20-31-34-32(21-24)43-37-29(40(34)28-17-14-23-10-7-8-12-26(23)36(28)42-31)18-16-27-33-25-13-9-11-22(25)15-19-30(33)41(35(27)37)39(4,5)6/h7-8,10,12,14-21H,9,11,13H2,1-6H3
InChIKeyJKTSZEQQDJJIFI-UHFFFAOYSA-N
MW561.53 g/mol
LogP8.22
Rot. Bonds

About 15,21-ditert-butyl-18,24-dioxa-15-aza-1-boranonacyclo[17.15.1.02,17.05,16.06,14.07,11.023,35.025,34.026,31]pentatriaconta-2(17),3,5(16),6(14),7(11),12,19,21,23(35),25(34),26,28,30,32-tetradecaene

15,21-ditert-butyl-18,24-dioxa-15-aza-1-boranonacyclo[17.15.1.02,17.05,16.06,14.07,11.023,35.025,34.026,31]pentatriaconta-2(17),3,5(16),6(14),7(11),12,19,21,23(35),25(34),26,28,30,32-tetradecaene (PubChem CID 171750698) has the molecular formula C39H36BNO2 and a molecular weight of 561.53 g/mol. Its IUPAC name is 15,21-ditert-butyl-18,24-dioxa-15-aza-1-boranonacyclo[17.15.1.02,17.05,16.06,14.07,11.023,35.025,34.026,31]pentatriaconta-2(17),3,5(16),6(14),7(11),12,19,21,23(35),25(34),26,28,30,32-tetradecaene.

Molecular Properties

Compound Name15,21-ditert-butyl-18,24-dioxa-15-aza-1-boranonacyclo[17.15.1.02,17.05,16.06,14.07,11.023,35.025,34.026,31]pentatriaconta-2(17),3,5(16),6(14),7(11),12,19,21,23(35),25(34),26,28,30,32-tetradecaene
PubChem CID171750698
Molecular FormulaC39H36BNO2
Molecular Weight561.53 g/mol
Exact Mass561.28
IUPAC Name15,21-ditert-butyl-18,24-dioxa-15-aza-1-boranonacyclo[17.15.1.02,17.05,16.06,14.07,11.023,35.025,34.026,31]pentatriaconta-2(17),3,5(16),6(14),7(11),12,19,21,23(35),25(34),26,28,30,32-tetradecaene
SMILESCC(C)(C)c1cc2c3c(c1)Oc1c(ccc4c5c6c(ccc5n(C(C)(C)C)c14)CCC6)B3c1ccc3ccccc3c1O2
InChIInChI=1S/C39H36BNO2/c1-38(2,3)24-20-31-34-32(21-24)43-37-29(40(34)28-17-14-23-10-7-8-12-26(23)36(28)42-31)18-16-27-33-25-13-9-11-22(25)15-19-30(33)41(35(27)37)39(4,5)6/h7-8,10,12,14-21H,9,11,13H2,1-6H3
InChIKeyJKTSZEQQDJJIFI-UHFFFAOYSA-N
XLogP8.22
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.53
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 15,21-ditert-butyl-18,24-dioxa-15-aza-1-boranonacyclo[17.15.1.02,17.05,16.06,14.07,11.023,35.025,34.026,31]pentatriaconta-2(17),3,5(16),6(14),7(11),12,19,21,23(35),25(34),26,28,30,32-tetradecaene with MolForge

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Related Compounds

5,28-ditert-butyl-21-deuterio-18,24-dioxa-5-aza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.09,13.023,31.025,30]hentriaconta-2,4(15),6(14),7,9(13),16,19,21,23(31),25(30),26,28-dodecaene
CID 171750917
28-tert-butyl-N,N,24-tris(4-tert-butylphenyl)-18-oxa-15-thia-24-aza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19,21,23(31),25(30),26,28-dodecaen-21-amine
CID 171750921
11-tert-butyl-6-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 174063264
23-tert-butyl-20,26-dioxa-5,41-diaza-1-boratridecacyclo[23.19.1.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,47.041,46]heptatetraconta-2,4(17),6,8,10,12(47),13,15,18,21,23,25(45),27,29(42),30,32,34(46),35,37,39,43-henicosaene
CID 167382656
pentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaene
CID 90921064
14,28-ditert-butyl-18,24-bis(4-tert-butylphenyl)-21-methyl-32-thia-14,18,24-triaza-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene
CID 171750709
18-tert-butyl-13,24-di(carbazol-9-yl)-11-methyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
CID 176626642
18-tert-butyl-21-phenyl-12,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaene
CID 176600020
23-carbazol-9-yl-13,33-diphenyl-20,26-dioxa-17,29-diaza-1-boratridecacyclo[23.19.1.16,10.129,36.02,19.05,18.011,16.021,45.027,44.028,41.030,35.017,47.040,46]heptatetraconta-2(19),3,5(18),6(47),7,9,11(16),12,14,21,23,25(45),27(44),28(41),30(35),31,33,36,38,40(46),42-henicosaene
CID 167382670
7-tert-butyl-4-(11-tert-butylbenzo[a]carbazol-8-yl)benzo[c]carbazole
CID 134255586
N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-11-methyl-22-naphthalen-1-yl-8,14-dioxa-22-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-5-amine
CID 168754037
5,28-dimethyl-N,N,24-tris(4-methylphenyl)-18-oxa-5,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine
CID 171750815

Frequently Asked Questions

What is the IUPAC name of 15,21-ditert-butyl-18,24-dioxa-15-aza-1-boranonacyclo[17.15.1.02,17.05,16.06,14.07,11.023,35.025,34.026,31]pentatriaconta-2(17),3,5(16),6(14),7(11),12,19,21,23(35),25(34),26,28,30,32-tetradecaene?
The IUPAC name of 15,21-ditert-butyl-18,24-dioxa-15-aza-1-boranonacyclo[17.15.1.02,17.05,16.06,14.07,11.023,35.025,34.026,31]pentatriaconta-2(17),3,5(16),6(14),7(11),12,19,21,23(35),25(34),26,28,30,32-tetradecaene (CID 171750698) is 15,21-ditert-butyl-18,24-dioxa-15-aza-1-boranonacyclo[17.15.1.02,17.05,16.06,14.07,11.023,35.025,34.026,31]pentatriaconta-2(17),3,5(16),6(14),7(11),12,19,21,23(35),25(34),26,28,30,32-tetradecaene.
What is the SMILES notation for 15,21-ditert-butyl-18,24-dioxa-15-aza-1-boranonacyclo[17.15.1.02,17.05,16.06,14.07,11.023,35.025,34.026,31]pentatriaconta-2(17),3,5(16),6(14),7(11),12,19,21,23(35),25(34),26,28,30,32-tetradecaene?
The canonical SMILES for 15,21-ditert-butyl-18,24-dioxa-15-aza-1-boranonacyclo[17.15.1.02,17.05,16.06,14.07,11.023,35.025,34.026,31]pentatriaconta-2(17),3,5(16),6(14),7(11),12,19,21,23(35),25(34),26,28,30,32-tetradecaene is CC(C)(C)c1cc2c3c(c1)Oc1c(ccc4c5c6c(ccc5n(C(C)(C)C)c14)CCC6)B3c1ccc3ccccc3c1O2.
What is the InChIKey of 15,21-ditert-butyl-18,24-dioxa-15-aza-1-boranonacyclo[17.15.1.02,17.05,16.06,14.07,11.023,35.025,34.026,31]pentatriaconta-2(17),3,5(16),6(14),7(11),12,19,21,23(35),25(34),26,28,30,32-tetradecaene?
The InChIKey is JKTSZEQQDJJIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36BNO2/c1-38(2,3)24-20-31-34-32(21-24)43-37-29(40(34)28-17-14-23-10-7-8-12-26(23)36(28)42-31)18-16-27-33-25-13-9-11-22(25)15-19-30(33)41(35(27)37)39(4,5)6/h7-8,10,12,14-21H,9,11,13H2,1-6H3.
What are the key properties of 15,21-ditert-butyl-18,24-dioxa-15-aza-1-boranonacyclo[17.15.1.02,17.05,16.06,14.07,11.023,35.025,34.026,31]pentatriaconta-2(17),3,5(16),6(14),7(11),12,19,21,23(35),25(34),26,28,30,32-tetradecaene?
15,21-ditert-butyl-18,24-dioxa-15-aza-1-boranonacyclo[17.15.1.02,17.05,16.06,14.07,11.023,35.025,34.026,31]pentatriaconta-2(17),3,5(16),6(14),7(11),12,19,21,23(35),25(34),26,28,30,32-tetradecaene has a molecular weight of 561.53 g/mol, XLogP of 8.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15,21-ditert-butyl-18,24-dioxa-15-aza-1-boranonacyclo[17.15.1.02,17.05,16.06,14.07,11.023,35.025,34.026,31]pentatriaconta-2(17),3,5(16),6(14),7(11),12,19,21,23(35),25(34),26,28,30,32-tetradecaene is sourced from PubChem (CID 171750698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).