15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene

C36H23BN2O — CID 164803572

IUPAC15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene
SMILESc1ccc(N2c3ccccc3B3c4oc5c(ccc6ccccc65)c4N(c4ccccc4)c4cccc2c43)cc1
InChIInChI=1S/C36H23BN2O/c1-3-13-25(14-4-1)38-30-19-10-9-18-29(30)37-33-31(38)20-11-21-32(33)39(26-15-5-2-6-16-26)34-28-23-22-24-12-7-8-17-27(24)35(28)40-36(34)37/h1-23H
InChIKeyWOSAJTAEFNACHT-UHFFFAOYSA-N
MW510.41 g/mol
LogP7.67
Rot. Bonds2

About 15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene

15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene (PubChem CID 164803572) has the molecular formula C36H23BN2O and a molecular weight of 510.41 g/mol. Its IUPAC name is 15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene.

Molecular Properties

Compound Name15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene
PubChem CID164803572
Molecular FormulaC36H23BN2O
Molecular Weight510.41 g/mol
Exact Mass510.19
IUPAC Name15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene
SMILESc1ccc(N2c3ccccc3B3c4oc5c(ccc6ccccc65)c4N(c4ccccc4)c4cccc2c43)cc1
InChIInChI=1S/C36H23BN2O/c1-3-13-25(14-4-1)38-30-19-10-9-18-29(30)37-33-31(38)20-11-21-32(33)39(26-15-5-2-6-16-26)34-28-23-22-24-12-7-8-17-27(24)35(28)40-36(34)37/h1-23H
InChIKeyWOSAJTAEFNACHT-UHFFFAOYSA-N
XLogP7.67
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.41
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene with MolForge

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Related Compounds

15,21-diphenyl-11-(trideuteriomethyl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene
CID 164806719
17-phenyl-9,11,29-trioxa-17-aza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22,24,26-tridecaene
CID 171470488
8,14-bis(naphtho[1,2-b][1]benzofuran-8-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 153317348
7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene
CID 123385638
15,21-diphenyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene
CID 164803556
18,24-bis(4-tert-butylphenyl)-3,12-dioxa-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.028,33]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(35),25(34),26,28,30,32-pentadecaene
CID 168794412
8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 162505107
11-tert-butyl-8-naphtho[1,2-b][1]benzofuran-9-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 176780050
18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene
CID 163966760
14-phenyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene
CID 175628055
16,22,30-triphenyl-16,22,30-triaza-1-boraoctacyclo[15.11.1.13,27.02,15.04,13.07,12.021,29.023,28]triaconta-2(15),3,5,7,9,11,13,17,19,21(29),23(28),24,26-tridecaene
CID 140849186
17,36-diphenyl-49-oxa-17,23,30,36-tetraza-1,6-diboratridecacyclo[29.15.1.12,5.16,18.03,30.04,23.07,16.09,14.024,29.035,47.037,46.039,44.022,48]nonatetraconta-2,4,7,9,11,13,15,18(48),19,21,24,26,28,31,33,35(47),37,39,41,43,45-henicosaene
CID 169298412

Frequently Asked Questions

What is the IUPAC name of 15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene?
The IUPAC name of 15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene (CID 164803572) is 15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene.
What is the SMILES notation for 15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene?
The canonical SMILES for 15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene is c1ccc(N2c3ccccc3B3c4oc5c(ccc6ccccc65)c4N(c4ccccc4)c4cccc2c43)cc1.
What is the InChIKey of 15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene?
The InChIKey is WOSAJTAEFNACHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23BN2O/c1-3-13-25(14-4-1)38-30-19-10-9-18-29(30)37-33-31(38)20-11-21-32(33)39(26-15-5-2-6-16-26)34-28-23-22-24-12-7-8-17-27(24)35(28)40-36(34)37/h1-23H.
What are the key properties of 15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene?
15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene has a molecular weight of 510.41 g/mol, XLogP of 7.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene is sourced from PubChem (CID 164803572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).