4-butyl-8,31-bis(4-butylphenyl)-28-oxa-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.021,29.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,21(29),22,24,26-tetradecaene

C52H49BN2O — CID 174137482

IUPAC4-butyl-8,31-bis(4-butylphenyl)-28-oxa-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.021,29.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,21(29),22,24,26-tetradecaene
SMILESCCCCc1ccc(N2B3c4cc(CCCC)ccc4N(c4ccc(CCCC)cc4)c4cc5ccccc5c(c43)-c3ccc4c(oc5ccccc54)c32)cc1
InChIInChI=1S/C52H49BN2O/c1-4-7-14-35-21-26-39(27-22-35)54-46-32-25-37(16-9-6-3)33-45(46)53-50-47(54)34-38-17-10-11-18-41(38)49(50)44-31-30-43-42-19-12-13-20-48(42)56-52(43)51(44)55(53)40-28-23-36(24-29-40)15-8-5-2/h10-13,17-34H,4-9,14-16H2,1-3H3
InChIKeyHUMFMUZUCSBBAC-UHFFFAOYSA-N
MW728.79 g/mol
LogP13.47
Rot. Bonds11

About 4-butyl-8,31-bis(4-butylphenyl)-28-oxa-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.021,29.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,21(29),22,24,26-tetradecaene

4-butyl-8,31-bis(4-butylphenyl)-28-oxa-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.021,29.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,21(29),22,24,26-tetradecaene (PubChem CID 174137482) has the molecular formula C52H49BN2O and a molecular weight of 728.79 g/mol. Its IUPAC name is 4-butyl-8,31-bis(4-butylphenyl)-28-oxa-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.021,29.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,21(29),22,24,26-tetradecaene.

Molecular Properties

Compound Name4-butyl-8,31-bis(4-butylphenyl)-28-oxa-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.021,29.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,21(29),22,24,26-tetradecaene
PubChem CID174137482
Molecular FormulaC52H49BN2O
Molecular Weight728.79 g/mol
Exact Mass728.39
IUPAC Name4-butyl-8,31-bis(4-butylphenyl)-28-oxa-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.021,29.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,21(29),22,24,26-tetradecaene
SMILESCCCCc1ccc(N2B3c4cc(CCCC)ccc4N(c4ccc(CCCC)cc4)c4cc5ccccc5c(c43)-c3ccc4c(oc5ccccc54)c32)cc1
InChIInChI=1S/C52H49BN2O/c1-4-7-14-35-21-26-39(27-22-35)54-46-32-25-37(16-9-6-3)33-45(46)53-50-47(54)34-38-17-10-11-18-41(38)49(50)44-31-30-43-42-19-12-13-20-48(42)56-52(43)51(44)55(53)40-28-23-36(24-29-40)15-8-5-2/h10-13,17-34H,4-9,14-16H2,1-3H3
InChIKeyHUMFMUZUCSBBAC-UHFFFAOYSA-N
XLogP13.47
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.79
LogP ≤ 513.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-butyl-8,31-bis(4-butylphenyl)-28-oxa-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.021,29.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,21(29),22,24,26-tetradecaene with MolForge

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Related Compounds

19-butyl-15,23-bis(4-butylphenyl)-26-methyl-12-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaene
CID 174134913
19-butyl-N,15,23-tris(4-butylphenyl)-N-phenyl-12-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-26-amine
CID 174142882
16-(4-butylphenyl)-31-(4-butyl-2-phenylphenyl)-20-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.019,27.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19(27),21,23,25,28-tetradecaene
CID 174137433
17-tert-butyl-13,21-bis(4-tert-butylphenyl)-24-oxa-3-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23(31),25,27,29,32-pentadecaene
CID 174128384
19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-16-phenyl-10-oxa-25-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.026,31]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22,24(32),26,28,30-pentadecaene
CID 174139648
17-tert-butyl-13,21-bis(4-tert-butylphenyl)-3,31-dioxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene
CID 174130454
8,30-bis(4-butylphenyl)-19,19,41,41-tetramethyl-22,44-dioxa-8,30-diazaundecacyclo[23.19.0.03,23.04,21.07,20.09,18.011,16.026,43.029,42.031,40.033,38]tetratetraconta-1(25),2,4(21),5,7(20),9,11,13,15,17,23,26(43),27,29(42),31,33,35,37,39-nonadecaene
CID 163926050
23-(4-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,26-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.027,36.029,34]nonatriaconta-1,4,6,8,10,12(39),13,15,17,19,21,25(37),27,29(34),35-pentadecaene
CID 174141310
23-(4-butyl-2-phenylphenyl)-6,11-diphenyl-33-oxa-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24,26(34),27,29,31,35-heptadecaene
CID 174137786
37-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-3,28-dioxa-21-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.027,35.029,34]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25,27(35),29,31,33-hexadecaene
CID 174140215
37-(4-butylphenyl)spiro[27-oxa-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24(36),25,28,30,32,34-heptadecaene-7,9'-fluorene]
CID 174137545
19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-30,30-dimethyl-15-phenyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21,23(31),24,26,28,32-pentadecaene
CID 174139684

Frequently Asked Questions

What is the IUPAC name of 4-butyl-8,31-bis(4-butylphenyl)-28-oxa-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.021,29.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,21(29),22,24,26-tetradecaene?
The IUPAC name of 4-butyl-8,31-bis(4-butylphenyl)-28-oxa-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.021,29.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,21(29),22,24,26-tetradecaene (CID 174137482) is 4-butyl-8,31-bis(4-butylphenyl)-28-oxa-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.021,29.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,21(29),22,24,26-tetradecaene.
What is the SMILES notation for 4-butyl-8,31-bis(4-butylphenyl)-28-oxa-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.021,29.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,21(29),22,24,26-tetradecaene?
The canonical SMILES for 4-butyl-8,31-bis(4-butylphenyl)-28-oxa-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.021,29.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,21(29),22,24,26-tetradecaene is CCCCc1ccc(N2B3c4cc(CCCC)ccc4N(c4ccc(CCCC)cc4)c4cc5ccccc5c(c43)-c3ccc4c(oc5ccccc54)c32)cc1.
What is the InChIKey of 4-butyl-8,31-bis(4-butylphenyl)-28-oxa-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.021,29.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,21(29),22,24,26-tetradecaene?
The InChIKey is HUMFMUZUCSBBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49BN2O/c1-4-7-14-35-21-26-39(27-22-35)54-46-32-25-37(16-9-6-3)33-45(46)53-50-47(54)34-38-17-10-11-18-41(38)49(50)44-31-30-43-42-19-12-13-20-48(42)56-52(43)51(44)55(53)40-28-23-36(24-29-40)15-8-5-2/h10-13,17-34H,4-9,14-16H2,1-3H3.
What are the key properties of 4-butyl-8,31-bis(4-butylphenyl)-28-oxa-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.021,29.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,21(29),22,24,26-tetradecaene?
4-butyl-8,31-bis(4-butylphenyl)-28-oxa-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.021,29.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,21(29),22,24,26-tetradecaene has a molecular weight of 728.79 g/mol, XLogP of 13.47, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-8,31-bis(4-butylphenyl)-28-oxa-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.021,29.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,21(29),22,24,26-tetradecaene is sourced from PubChem (CID 174137482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).