15,21-diphenyl-9-(trideuteriomethyl)-6-oxa-8,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22,24,26-dodecaene

C36H24BN3O — CID 164806676

IUPAC15,21-diphenyl-9-(trideuteriomethyl)-6-oxa-8,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22,24,26-dodecaene
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1ccc3c(c12)N(c1ccccc1)c1cccc2c1B3c1ccccc1N2c1ccccc1
InChIInChI=1S/C36H24BN3O/c1-23-19-20-26-33-32(41-36(26)38-23)22-21-28-35(33)40(25-13-6-3-7-14-25)31-18-10-17-30-34(31)37(28)27-15-8-9-16-29(27)39(30)24-11-4-2-5-12-24/h2-22H,1H3/i1D3
InChIKeyUYKMWPIAXXMWLF-FIBGUPNXSA-N
MW528.44 g/mol
LogP7.37
Rot. Bonds3

About 15,21-diphenyl-9-(trideuteriomethyl)-6-oxa-8,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22,24,26-dodecaene

15,21-diphenyl-9-(trideuteriomethyl)-6-oxa-8,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22,24,26-dodecaene (PubChem CID 164806676) has the molecular formula C36H24BN3O and a molecular weight of 528.44 g/mol. Its IUPAC name is 15,21-diphenyl-9-(trideuteriomethyl)-6-oxa-8,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22,24,26-dodecaene.

Molecular Properties

Compound Name15,21-diphenyl-9-(trideuteriomethyl)-6-oxa-8,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22,24,26-dodecaene
PubChem CID164806676
Molecular FormulaC36H24BN3O
Molecular Weight528.44 g/mol
Exact Mass528.22
IUPAC Name15,21-diphenyl-9-(trideuteriomethyl)-6-oxa-8,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22,24,26-dodecaene
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1ccc3c(c12)N(c1ccccc1)c1cccc2c1B3c1ccccc1N2c1ccccc1
InChIInChI=1S/C36H24BN3O/c1-23-19-20-26-33-32(41-36(26)38-23)22-21-28-35(33)40(25-13-6-3-7-14-25)31-18-10-17-30-34(31)37(28)27-15-8-9-16-29(27)39(30)24-11-4-2-5-12-24/h2-22H,1H3/i1D3
InChIKeyUYKMWPIAXXMWLF-FIBGUPNXSA-N
XLogP7.37
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.44
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 15,21-diphenyl-9-(trideuteriomethyl)-6-oxa-8,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22,24,26-dodecaene with MolForge

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Related Compounds

2-chloro-1-N,1-N,3-N-triphenyl-3-N-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-6-yl]benzene-1,3-diamine;15,21-diphenyl-8-(trideuteriomethyl)-5-oxa-7,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene
CID 165048805
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
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
13,19,36,42-tetraphenyl-1,13,19,36,42-pentaza-6,29-diboratridecacyclo[24.20.1.16,14.129,37.02,21.05,20.07,12.022,47.027,46.028,43.030,35.018,49.041,48]nonatetraconta-2(21),3,5(20),7,9,11,14(49),15,17,22,24,26(47),27(46),28(43),30,32,34,37(48),38,40,44-henicosaene
CID 167377989
12,18,29,35-tetraphenyl-1,12,18,29,35-pentaza-5,42-diboratridecacyclo[24.20.1.15,13.130,34.02,21.04,19.06,11.022,47.027,46.028,43.036,41.017,49.042,48]nonatetraconta-2(21),3,6,8,10,13(49),14,16,19,22(47),23,25,27(46),28(43),30,32,34(48),36,38,40,44-henicosaene
CID 167377940
2-chloro-3-N-naphtho[2,3-b][1]benzofuran-1-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;19,25-diphenyl-6-oxa-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24(32),26,28,30-tetradecaene
CID 164968448
trimethyl-[4-(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-nonaen-8-yl)phenyl]silane
CID 163412714
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
5,11,22,28-tetraphenyl-5,11,22,28-tetraza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2,4(19),6,8,10(36),12,14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 123463711
12,18,24,30,51,57-hexakis-phenyl-1,12,18,24,30,51,57-heptaza-5,37,44-triboraheptadecacyclo[38.20.1.15,13.125,29.144,52.02,21.04,19.06,11.022,61.023,38.031,36.041,60.043,58.045,50.017,64.037,63.056,62]tetrahexaconta-2(21),3,6,8,10,13(64),14,16,19,22,25,27,29(63),31,33,35,38,40(61),41(60),42,45,47,49,52(62),53,55,58-heptacosaene
CID 167378161
13-[2,6-di(propan-2-yl)phenyl]-2,6,45-triphenyl-22-oxa-2,6,31,45-tetraza-13,17,38-triboratridecacyclo[44.3.1.03,16.05,14.07,12.017,49.018,30.021,29.023,28.031,48.032,37.038,47.039,44]pentaconta-1(49),3(16),4,7,9,11,14,18(30),19,21(29),23,25,27,32,34,36,39,41,43,46(50),47-henicosaene
CID 161403700
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

Frequently Asked Questions

What is the IUPAC name of 15,21-diphenyl-9-(trideuteriomethyl)-6-oxa-8,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22,24,26-dodecaene?
The IUPAC name of 15,21-diphenyl-9-(trideuteriomethyl)-6-oxa-8,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22,24,26-dodecaene (CID 164806676) is 15,21-diphenyl-9-(trideuteriomethyl)-6-oxa-8,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22,24,26-dodecaene.
What is the SMILES notation for 15,21-diphenyl-9-(trideuteriomethyl)-6-oxa-8,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22,24,26-dodecaene?
The canonical SMILES for 15,21-diphenyl-9-(trideuteriomethyl)-6-oxa-8,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22,24,26-dodecaene is [2H]C([2H])([2H])c1ccc2c(n1)oc1ccc3c(c12)N(c1ccccc1)c1cccc2c1B3c1ccccc1N2c1ccccc1.
What is the InChIKey of 15,21-diphenyl-9-(trideuteriomethyl)-6-oxa-8,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22,24,26-dodecaene?
The InChIKey is UYKMWPIAXXMWLF-FIBGUPNXSA-N. The full InChI is InChI=1S/C36H24BN3O/c1-23-19-20-26-33-32(41-36(26)38-23)22-21-28-35(33)40(25-13-6-3-7-14-25)31-18-10-17-30-34(31)37(28)27-15-8-9-16-29(27)39(30)24-11-4-2-5-12-24/h2-22H,1H3/i1D3.
What are the key properties of 15,21-diphenyl-9-(trideuteriomethyl)-6-oxa-8,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22,24,26-dodecaene?
15,21-diphenyl-9-(trideuteriomethyl)-6-oxa-8,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22,24,26-dodecaene has a molecular weight of 528.44 g/mol, XLogP of 7.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15,21-diphenyl-9-(trideuteriomethyl)-6-oxa-8,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22,24,26-dodecaene is sourced from PubChem (CID 164806676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).