31-(3,5-ditert-butylphenyl)-3,19-dioxa-31-aza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13,15,17,21(30),22,24,26,28-tetradecaene

C42H36BNO2 — CID 170541185

IUPAC31-(3,5-ditert-butylphenyl)-3,19-dioxa-31-aza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13,15,17,21(30),22,24,26,28-tetradecaene
SMILESCC(C)(C)c1cc(N2c3ccc4ccccc4c3B3Oc4ccccc4-c4cc5c(oc6ccccc65)c2c43)cc(C(C)(C)C)c1
InChIInChI=1S/C42H36BNO2/c1-41(2,3)26-21-27(42(4,5)6)23-28(22-26)44-34-20-19-25-13-7-8-14-29(25)37(34)43-38-32(30-15-10-12-18-36(30)46-43)24-33-31-16-9-11-17-35(31)45-40(33)39(38)44/h7-24H,1-6H3
InChIKeyPPATZTUCYRCLQZ-UHFFFAOYSA-N
MW597.57 g/mol
LogP10.28
Rot. Bonds1

About 31-(3,5-ditert-butylphenyl)-3,19-dioxa-31-aza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13,15,17,21(30),22,24,26,28-tetradecaene

31-(3,5-ditert-butylphenyl)-3,19-dioxa-31-aza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13,15,17,21(30),22,24,26,28-tetradecaene (PubChem CID 170541185) has the molecular formula C42H36BNO2 and a molecular weight of 597.57 g/mol. Its IUPAC name is 31-(3,5-ditert-butylphenyl)-3,19-dioxa-31-aza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13,15,17,21(30),22,24,26,28-tetradecaene.

Molecular Properties

Compound Name31-(3,5-ditert-butylphenyl)-3,19-dioxa-31-aza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13,15,17,21(30),22,24,26,28-tetradecaene
PubChem CID170541185
Molecular FormulaC42H36BNO2
Molecular Weight597.57 g/mol
Exact Mass597.28
IUPAC Name31-(3,5-ditert-butylphenyl)-3,19-dioxa-31-aza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13,15,17,21(30),22,24,26,28-tetradecaene
SMILESCC(C)(C)c1cc(N2c3ccc4ccccc4c3B3Oc4ccccc4-c4cc5c(oc6ccccc65)c2c43)cc(C(C)(C)C)c1
InChIInChI=1S/C42H36BNO2/c1-41(2,3)26-21-27(42(4,5)6)23-28(22-26)44-34-20-19-25-13-7-8-14-29(25)37(34)43-38-32(30-15-10-12-18-36(30)46-43)24-33-31-16-9-11-17-35(31)45-40(33)39(38)44/h7-24H,1-6H3
InChIKeyPPATZTUCYRCLQZ-UHFFFAOYSA-N
XLogP10.28
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.57
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 31-(3,5-ditert-butylphenyl)-3,19-dioxa-31-aza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13,15,17,21(30),22,24,26,28-tetradecaene with MolForge

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Related Compounds

12-(3,5-ditert-butylphenyl)-15-oxa-12,36-diaza-1-boradecacyclo[22.12.1.125,29.02,11.03,8.013,37.014,22.016,21.030,35.036,38]octatriaconta-2(11),3,5,7,9,13,16,18,20,22,24(37),25,27,29(38),30,32,34-heptadecaene
CID 168775813
31-(3,5-ditert-butylphenyl)-10-phenyl-19-oxa-10,31-diaza-20-boraoctacyclo[18.11.1.03,11.04,9.012,32.013,18.021,30.022,27]dotriaconta-1(32),2,4,6,8,11,13,15,17,21(30),22,24,26,28-tetradecaene
CID 170540984
15-dibenzofuran-1-yl-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 170670028
19-tert-butyl-23-(4-tert-butylphenyl)-3,15-dioxa-23-aza-16-borahexacyclo[14.7.1.02,6.08,24.09,14.017,22]tetracosa-1,4,6,8(24),9,11,13,17(22),18,20-decaene
CID 170540919
11-dibenzofuran-4-yl-8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 164941392
12,18-bis(3,5-ditert-butylphenyl)-15-(2-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 170670021
12,18-bis(3,5-ditert-butylphenyl)-15-(3-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 170670051
16-(3,5-ditert-butylphenyl)-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20,22,24,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene
CID 168775992
28-tert-butyl-8-phenyl-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2,4,6,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene
CID 168776061
23-tert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.027,32.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-5-amine
CID 174130070
5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-35-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.029,34.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,29,31,33,36,38,40,42-henicosaene
CID 166084749
6,11-ditert-butyl-26-dibenzofuran-2-yl-23,36-dioxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.029,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14(40),15,17,19,21,24,27,29(37),30,32,34,38-octadecaene
CID 174130078

Frequently Asked Questions

What is the IUPAC name of 31-(3,5-ditert-butylphenyl)-3,19-dioxa-31-aza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13,15,17,21(30),22,24,26,28-tetradecaene?
The IUPAC name of 31-(3,5-ditert-butylphenyl)-3,19-dioxa-31-aza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13,15,17,21(30),22,24,26,28-tetradecaene (CID 170541185) is 31-(3,5-ditert-butylphenyl)-3,19-dioxa-31-aza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13,15,17,21(30),22,24,26,28-tetradecaene.
What is the SMILES notation for 31-(3,5-ditert-butylphenyl)-3,19-dioxa-31-aza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13,15,17,21(30),22,24,26,28-tetradecaene?
The canonical SMILES for 31-(3,5-ditert-butylphenyl)-3,19-dioxa-31-aza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13,15,17,21(30),22,24,26,28-tetradecaene is CC(C)(C)c1cc(N2c3ccc4ccccc4c3B3Oc4ccccc4-c4cc5c(oc6ccccc65)c2c43)cc(C(C)(C)C)c1.
What is the InChIKey of 31-(3,5-ditert-butylphenyl)-3,19-dioxa-31-aza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13,15,17,21(30),22,24,26,28-tetradecaene?
The InChIKey is PPATZTUCYRCLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36BNO2/c1-41(2,3)26-21-27(42(4,5)6)23-28(22-26)44-34-20-19-25-13-7-8-14-29(25)37(34)43-38-32(30-15-10-12-18-36(30)46-43)24-33-31-16-9-11-17-35(31)45-40(33)39(38)44/h7-24H,1-6H3.
What are the key properties of 31-(3,5-ditert-butylphenyl)-3,19-dioxa-31-aza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13,15,17,21(30),22,24,26,28-tetradecaene?
31-(3,5-ditert-butylphenyl)-3,19-dioxa-31-aza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13,15,17,21(30),22,24,26,28-tetradecaene has a molecular weight of 597.57 g/mol, XLogP of 10.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 31-(3,5-ditert-butylphenyl)-3,19-dioxa-31-aza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.022,27]dotriaconta-1,4,6,8,10,12(32),13,15,17,21(30),22,24,26,28-tetradecaene is sourced from PubChem (CID 170541185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).