22-(4-phenylphenyl)-26-oxa-21,23-diaza-1-boradecacyclo[18.15.1.121,24.02,15.03,8.09,14.016,36.025,33.027,32.035,37]heptatriaconta-2(15),3,5,7,9,11,13,16(36),17,19,22,24(37),25(33),27,29,31,34-heptadecaene

C45H25BN2O — CID 162427864

IUPAC22-(4-phenylphenyl)-26-oxa-21,23-diaza-1-boradecacyclo[18.15.1.121,24.02,15.03,8.09,14.016,36.025,33.027,32.035,37]heptatriaconta-2(15),3,5,7,9,11,13,16(36),17,19,22,24(37),25(33),27,29,31,34-heptadecaene
SMILESc1ccc(-c2ccc(-c3nc4c5oc6ccccc6c5cc5c4n3-c3cccc4c3B5c3c-4c4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C45H25BN2O/c1-2-11-26(12-3-1)27-21-23-28(24-22-27)45-47-42-43-36(25-35-31-15-8-9-20-38(31)49-44(35)42)46-40-34(18-10-19-37(40)48(43)45)39-32-16-6-4-13-29(32)30-14-5-7-17-33(30)41(39)46/h1-25H
InChIKeyQTXHBCJPKROMNT-UHFFFAOYSA-N
MW620.52 g/mol
LogP9.38
Rot. Bonds2

About 22-(4-phenylphenyl)-26-oxa-21,23-diaza-1-boradecacyclo[18.15.1.121,24.02,15.03,8.09,14.016,36.025,33.027,32.035,37]heptatriaconta-2(15),3,5,7,9,11,13,16(36),17,19,22,24(37),25(33),27,29,31,34-heptadecaene

22-(4-phenylphenyl)-26-oxa-21,23-diaza-1-boradecacyclo[18.15.1.121,24.02,15.03,8.09,14.016,36.025,33.027,32.035,37]heptatriaconta-2(15),3,5,7,9,11,13,16(36),17,19,22,24(37),25(33),27,29,31,34-heptadecaene (PubChem CID 162427864) has the molecular formula C45H25BN2O and a molecular weight of 620.52 g/mol. Its IUPAC name is 22-(4-phenylphenyl)-26-oxa-21,23-diaza-1-boradecacyclo[18.15.1.121,24.02,15.03,8.09,14.016,36.025,33.027,32.035,37]heptatriaconta-2(15),3,5,7,9,11,13,16(36),17,19,22,24(37),25(33),27,29,31,34-heptadecaene.

Molecular Properties

Compound Name22-(4-phenylphenyl)-26-oxa-21,23-diaza-1-boradecacyclo[18.15.1.121,24.02,15.03,8.09,14.016,36.025,33.027,32.035,37]heptatriaconta-2(15),3,5,7,9,11,13,16(36),17,19,22,24(37),25(33),27,29,31,34-heptadecaene
PubChem CID162427864
Molecular FormulaC45H25BN2O
Molecular Weight620.52 g/mol
Exact Mass620.21
IUPAC Name22-(4-phenylphenyl)-26-oxa-21,23-diaza-1-boradecacyclo[18.15.1.121,24.02,15.03,8.09,14.016,36.025,33.027,32.035,37]heptatriaconta-2(15),3,5,7,9,11,13,16(36),17,19,22,24(37),25(33),27,29,31,34-heptadecaene
SMILESc1ccc(-c2ccc(-c3nc4c5oc6ccccc6c5cc5c4n3-c3cccc4c3B5c3c-4c4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C45H25BN2O/c1-2-11-26(12-3-1)27-21-23-28(24-22-27)45-47-42-43-36(25-35-31-15-8-9-20-38(31)49-44(35)42)46-40-34(18-10-19-37(40)48(43)45)39-32-16-6-4-13-29(32)30-14-5-7-17-33(30)41(39)46/h1-25H
InChIKeyQTXHBCJPKROMNT-UHFFFAOYSA-N
XLogP9.38
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.52
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 22-(4-phenylphenyl)-26-oxa-21,23-diaza-1-boradecacyclo[18.15.1.121,24.02,15.03,8.09,14.016,36.025,33.027,32.035,37]heptatriaconta-2(15),3,5,7,9,11,13,16(36),17,19,22,24(37),25(33),27,29,31,34-heptadecaene with MolForge

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Related Compounds

5,25-ditert-butyl-17-(2,6-dimethylphenyl)-9-naphthalen-1-yl-21-oxa-8,10,16,18-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.020,28.022,27.010,32.015,31]dotriaconta-1(29),3,5,7(32),8,11(31),12,14,17,19(30),20(28),22(27),23,25-tetradecaene
CID 167404929
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
3-(3-dibenzofuran-4-ylphenyl)-2-(4-phenylphenyl)phenanthro[9,10-b]pyrazine
CID 58410142
3-(4-dibenzofuran-4-ylphenyl)-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole
CID 58518663
19-dibenzofuran-4-yl-8,9-diphenyl-10,16-diaza-2-boraundecacyclo[21.15.1.12,11.13,7.016,39.017,22.025,38.026,31.032,37.010,41.015,40]hentetraconta-1(38),3(41),4,6,8,11,13,15(40),17(22),18,20,23(39),24,26,28,30,32,34,36-nonadecaene
CID 174324866
20,33-bis(2,4-diphenylphenyl)-23-oxa-20,33-diaza-1-boratridecacyclo[30.19.1.02,19.04,17.05,10.011,16.021,52.022,30.024,29.034,51.036,49.037,42.043,48]dopentaconta-2,4(17),5,7,9,11,13,15,18,21,24,26,28,30,32(52),34,36(49),37,39,41,43,45,47,50-tetracosaene
CID 176851314
4,6-di(dibenzofuran-4-yl)-2-[2-phenyl-6-(4-phenylphenyl)phenyl]pyrimidine
CID 167349519
8,14-bis(4-dibenzofuran-4-yl-2,6-diphenylphenyl)-4,18-diphenyl-11-(4-phenylphenyl)-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 171445837
9-(2-dibenzofuran-4-ylphenyl)-3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]carbazole
CID 118149283
5,17-diphenyl-11-(4-phenyldibenzofuran-2-yl)-8,14-bis(2-phenylphenyl)-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 169283439
4-dibenzofuran-4-yl-2-methyl-6-(4-phenylphenyl)pyrimidine
CID 146717257
6-[8-naphtho[2,3-b][1]benzofuran-6-yl-10-(4-phenylphenyl)anthracen-1-yl]naphtho[2,3-b][1]benzofuran
CID 155334904

Frequently Asked Questions

What is the IUPAC name of 22-(4-phenylphenyl)-26-oxa-21,23-diaza-1-boradecacyclo[18.15.1.121,24.02,15.03,8.09,14.016,36.025,33.027,32.035,37]heptatriaconta-2(15),3,5,7,9,11,13,16(36),17,19,22,24(37),25(33),27,29,31,34-heptadecaene?
The IUPAC name of 22-(4-phenylphenyl)-26-oxa-21,23-diaza-1-boradecacyclo[18.15.1.121,24.02,15.03,8.09,14.016,36.025,33.027,32.035,37]heptatriaconta-2(15),3,5,7,9,11,13,16(36),17,19,22,24(37),25(33),27,29,31,34-heptadecaene (CID 162427864) is 22-(4-phenylphenyl)-26-oxa-21,23-diaza-1-boradecacyclo[18.15.1.121,24.02,15.03,8.09,14.016,36.025,33.027,32.035,37]heptatriaconta-2(15),3,5,7,9,11,13,16(36),17,19,22,24(37),25(33),27,29,31,34-heptadecaene.
What is the SMILES notation for 22-(4-phenylphenyl)-26-oxa-21,23-diaza-1-boradecacyclo[18.15.1.121,24.02,15.03,8.09,14.016,36.025,33.027,32.035,37]heptatriaconta-2(15),3,5,7,9,11,13,16(36),17,19,22,24(37),25(33),27,29,31,34-heptadecaene?
The canonical SMILES for 22-(4-phenylphenyl)-26-oxa-21,23-diaza-1-boradecacyclo[18.15.1.121,24.02,15.03,8.09,14.016,36.025,33.027,32.035,37]heptatriaconta-2(15),3,5,7,9,11,13,16(36),17,19,22,24(37),25(33),27,29,31,34-heptadecaene is c1ccc(-c2ccc(-c3nc4c5oc6ccccc6c5cc5c4n3-c3cccc4c3B5c3c-4c4ccccc4c4ccccc34)cc2)cc1.
What is the InChIKey of 22-(4-phenylphenyl)-26-oxa-21,23-diaza-1-boradecacyclo[18.15.1.121,24.02,15.03,8.09,14.016,36.025,33.027,32.035,37]heptatriaconta-2(15),3,5,7,9,11,13,16(36),17,19,22,24(37),25(33),27,29,31,34-heptadecaene?
The InChIKey is QTXHBCJPKROMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25BN2O/c1-2-11-26(12-3-1)27-21-23-28(24-22-27)45-47-42-43-36(25-35-31-15-8-9-20-38(31)49-44(35)42)46-40-34(18-10-19-37(40)48(43)45)39-32-16-6-4-13-29(32)30-14-5-7-17-33(30)41(39)46/h1-25H.
What are the key properties of 22-(4-phenylphenyl)-26-oxa-21,23-diaza-1-boradecacyclo[18.15.1.121,24.02,15.03,8.09,14.016,36.025,33.027,32.035,37]heptatriaconta-2(15),3,5,7,9,11,13,16(36),17,19,22,24(37),25(33),27,29,31,34-heptadecaene?
22-(4-phenylphenyl)-26-oxa-21,23-diaza-1-boradecacyclo[18.15.1.121,24.02,15.03,8.09,14.016,36.025,33.027,32.035,37]heptatriaconta-2(15),3,5,7,9,11,13,16(36),17,19,22,24(37),25(33),27,29,31,34-heptadecaene has a molecular weight of 620.52 g/mol, XLogP of 9.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(4-phenylphenyl)-26-oxa-21,23-diaza-1-boradecacyclo[18.15.1.121,24.02,15.03,8.09,14.016,36.025,33.027,32.035,37]heptatriaconta-2(15),3,5,7,9,11,13,16(36),17,19,22,24(37),25(33),27,29,31,34-heptadecaene is sourced from PubChem (CID 162427864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).