23-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-1,3,14-triaza-23-boradecacyclo[17.17.2.02,14.04,13.05,10.015,38.022,37.024,36.025,33.027,32]octatriaconta-2,4(13),5(10),11,15,17,19(38),20,22(37),24(36),25(33),27,29,31,34-pentadecaene

C48H44BN3O — CID 170524591

IUPAC23-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-1,3,14-triaza-23-boradecacyclo[17.17.2.02,14.04,13.05,10.015,38.022,37.024,36.025,33.027,32]octatriaconta-2,4(13),5(10),11,15,17,19(38),20,22(37),24(36),25(33),27,29,31,34-pentadecaene
SMILESCC(C)c1cc(C(C)C)c(B2c3c(ccc4c3oc3ccccc34)-n3c4c2ccc2cccc(c24)n2c4ccc5c(c4nc32)CCCC5)c(C(C)C)c1
InChIInChI=1S/C48H44BN3O/c1-26(2)31-24-35(27(3)4)43(36(25-31)28(5)6)49-37-21-18-30-13-11-16-38-42(30)46(37)52(39-23-20-34-33-15-9-10-17-41(33)53-47(34)44(39)49)48-50-45-32-14-8-7-12-29(32)19-22-40(45)51(38)48/h9-11,13,15-28H,7-8,12,14H2,1-6H3
InChIKeyXQBCJMFVKJHOBU-UHFFFAOYSA-N
MW689.71 g/mol
LogP10.56
Rot. Bonds4

About 23-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-1,3,14-triaza-23-boradecacyclo[17.17.2.02,14.04,13.05,10.015,38.022,37.024,36.025,33.027,32]octatriaconta-2,4(13),5(10),11,15,17,19(38),20,22(37),24(36),25(33),27,29,31,34-pentadecaene

23-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-1,3,14-triaza-23-boradecacyclo[17.17.2.02,14.04,13.05,10.015,38.022,37.024,36.025,33.027,32]octatriaconta-2,4(13),5(10),11,15,17,19(38),20,22(37),24(36),25(33),27,29,31,34-pentadecaene (PubChem CID 170524591) has the molecular formula C48H44BN3O and a molecular weight of 689.71 g/mol. Its IUPAC name is 23-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-1,3,14-triaza-23-boradecacyclo[17.17.2.02,14.04,13.05,10.015,38.022,37.024,36.025,33.027,32]octatriaconta-2,4(13),5(10),11,15,17,19(38),20,22(37),24(36),25(33),27,29,31,34-pentadecaene.

Molecular Properties

Compound Name23-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-1,3,14-triaza-23-boradecacyclo[17.17.2.02,14.04,13.05,10.015,38.022,37.024,36.025,33.027,32]octatriaconta-2,4(13),5(10),11,15,17,19(38),20,22(37),24(36),25(33),27,29,31,34-pentadecaene
PubChem CID170524591
Molecular FormulaC48H44BN3O
Molecular Weight689.71 g/mol
Exact Mass689.36
IUPAC Name23-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-1,3,14-triaza-23-boradecacyclo[17.17.2.02,14.04,13.05,10.015,38.022,37.024,36.025,33.027,32]octatriaconta-2,4(13),5(10),11,15,17,19(38),20,22(37),24(36),25(33),27,29,31,34-pentadecaene
SMILESCC(C)c1cc(C(C)C)c(B2c3c(ccc4c3oc3ccccc34)-n3c4c2ccc2cccc(c24)n2c4ccc5c(c4nc32)CCCC5)c(C(C)C)c1
InChIInChI=1S/C48H44BN3O/c1-26(2)31-24-35(27(3)4)43(36(25-31)28(5)6)49-37-21-18-30-13-11-16-38-42(30)46(37)52(39-23-20-34-33-15-9-10-17-41(33)53-47(34)44(39)49)48-50-45-32-14-8-7-12-29(32)19-22-40(45)51(38)48/h9-11,13,15-28H,7-8,12,14H2,1-6H3
InChIKeyXQBCJMFVKJHOBU-UHFFFAOYSA-N
XLogP10.56
TPSA35.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.71
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 23-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-1,3,14-triaza-23-boradecacyclo[17.17.2.02,14.04,13.05,10.015,38.022,37.024,36.025,33.027,32]octatriaconta-2,4(13),5(10),11,15,17,19(38),20,22(37),24(36),25(33),27,29,31,34-pentadecaene with MolForge

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Related Compounds

19-[2,6-bis(2,2-dimethylpropyl)phenyl]-8-naphthalen-1-yl-27-oxa-1,3,10-triaza-19-boraoctacyclo[13.13.2.02,10.04,9.011,30.018,29.020,28.021,26]triaconta-2,4,6,8,11,13,15(30),16,18(29),20(28),21,23,25-tridecaene
CID 163254523
17,18,20,21-tetramethyl-15-phenyl-12-oxa-1,24,31-triaza-15-boranonacyclo[17.13.2.02,14.05,13.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2(14),3,5(13),6,8,10,16(33),17,19,21,23(34),25,27,29,31-pentadecaene
CID 163254398
30,34-ditert-butyl-25-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-15,22-diaza-37-boraundecacyclo[20.15.1.123,27.128,32.02,14.05,13.06,11.015,38.016,21.036,39.037,40]tetraconta-1(38),2(14),3,5(13),6,8,10,16,18,20,23,25,27(40),28(39),29,31,33,35-octadecaene
CID 169279734
18-phenyl-24-oxa-2,9,11-triaza-18-boranonacyclo[17.13.2.02,10.03,8.011,34.012,17.022,33.023,31.025,30]tetratriaconta-1(33),3,5,7,9,12,14,16,19(34),20,22,25,27,29,31-pentadecaene
CID 163254377
4,6-di(propan-2-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2(7),3,5,9(22),10,12(21),13,15(20),16,18-undecaene
CID 169288365
21,22-difluoro-2-(2,4,6-trimethylphenyl)-12-oxa-16,18,25-triaza-2-boradecacyclo[30.3.1.03,15.05,13.06,11.016,35.017,25.019,24.026,34.029,33]hexatriaconta-1(35),3,5(13),6,8,10,14,17,19,21,23,26(34),27,29(33),32(36)-pentadecaene
CID 170524574
3-(4-naphtho[1,2-b][1]benzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 146658073
6-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]-[1]benzofuro[2,3-b]indole
CID 169073484
36-oxa-1,17-diaza-45-boratridecacyclo[24.19.1.12,10.127,38.04,9.011,16.018,46.020,25.029,37.030,35.039,44.017,48.045,47]octatetraconta-2,4,6,8,10(48),11,13,15,18(46),19,25,27(47),28,30,32,34,37,39,41,43-icosaene
CID 171761327
6-tert-butyl-23-phenyl-31-oxa-1,3,14-triaza-23-boranonacyclo[17.13.2.02,14.04,13.07,12.015,34.022,33.024,32.025,30]tetratriaconta-2,4(13),5,7,9,11,15,17,19(34),20,22(33),24(32),25,27,29-pentadecaene
CID 163254508
3-dibenzofuran-4-yl-9-[4-[10-(5,6,7,8-tetrahydronaphthalen-1-yl)anthracen-9-yl]phenyl]carbazole
CID 87171539
11,35-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,13.126,33.04,12.05,10.014,19.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-2,4(12),5,7,9,13(47),14,16,18,21(45),22,24,27,29,31,33(46),34(42),36,38,40,43-henicosaene
CID 170519844

Frequently Asked Questions

What is the IUPAC name of 23-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-1,3,14-triaza-23-boradecacyclo[17.17.2.02,14.04,13.05,10.015,38.022,37.024,36.025,33.027,32]octatriaconta-2,4(13),5(10),11,15,17,19(38),20,22(37),24(36),25(33),27,29,31,34-pentadecaene?
The IUPAC name of 23-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-1,3,14-triaza-23-boradecacyclo[17.17.2.02,14.04,13.05,10.015,38.022,37.024,36.025,33.027,32]octatriaconta-2,4(13),5(10),11,15,17,19(38),20,22(37),24(36),25(33),27,29,31,34-pentadecaene (CID 170524591) is 23-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-1,3,14-triaza-23-boradecacyclo[17.17.2.02,14.04,13.05,10.015,38.022,37.024,36.025,33.027,32]octatriaconta-2,4(13),5(10),11,15,17,19(38),20,22(37),24(36),25(33),27,29,31,34-pentadecaene.
What is the SMILES notation for 23-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-1,3,14-triaza-23-boradecacyclo[17.17.2.02,14.04,13.05,10.015,38.022,37.024,36.025,33.027,32]octatriaconta-2,4(13),5(10),11,15,17,19(38),20,22(37),24(36),25(33),27,29,31,34-pentadecaene?
The canonical SMILES for 23-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-1,3,14-triaza-23-boradecacyclo[17.17.2.02,14.04,13.05,10.015,38.022,37.024,36.025,33.027,32]octatriaconta-2,4(13),5(10),11,15,17,19(38),20,22(37),24(36),25(33),27,29,31,34-pentadecaene is CC(C)c1cc(C(C)C)c(B2c3c(ccc4c3oc3ccccc34)-n3c4c2ccc2cccc(c24)n2c4ccc5c(c4nc32)CCCC5)c(C(C)C)c1.
What is the InChIKey of 23-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-1,3,14-triaza-23-boradecacyclo[17.17.2.02,14.04,13.05,10.015,38.022,37.024,36.025,33.027,32]octatriaconta-2,4(13),5(10),11,15,17,19(38),20,22(37),24(36),25(33),27,29,31,34-pentadecaene?
The InChIKey is XQBCJMFVKJHOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44BN3O/c1-26(2)31-24-35(27(3)4)43(36(25-31)28(5)6)49-37-21-18-30-13-11-16-38-42(30)46(37)52(39-23-20-34-33-15-9-10-17-41(33)53-47(34)44(39)49)48-50-45-32-14-8-7-12-29(32)19-22-40(45)51(38)48/h9-11,13,15-28H,7-8,12,14H2,1-6H3.
What are the key properties of 23-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-1,3,14-triaza-23-boradecacyclo[17.17.2.02,14.04,13.05,10.015,38.022,37.024,36.025,33.027,32]octatriaconta-2,4(13),5(10),11,15,17,19(38),20,22(37),24(36),25(33),27,29,31,34-pentadecaene?
23-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-1,3,14-triaza-23-boradecacyclo[17.17.2.02,14.04,13.05,10.015,38.022,37.024,36.025,33.027,32]octatriaconta-2,4(13),5(10),11,15,17,19(38),20,22(37),24(36),25(33),27,29,31,34-pentadecaene has a molecular weight of 689.71 g/mol, XLogP of 10.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-1,3,14-triaza-23-boradecacyclo[17.17.2.02,14.04,13.05,10.015,38.022,37.024,36.025,33.027,32]octatriaconta-2,4(13),5(10),11,15,17,19(38),20,22(37),24(36),25(33),27,29,31,34-pentadecaene is sourced from PubChem (CID 170524591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).