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

C37H25BN2O — CID 164806719

IUPAC15,21-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
SMILES[2H]C([2H])([2H])c1cc2c3c(oc2c2ccccc12)B1c2ccccc2N(c2ccccc2)c2cccc(c21)N3c1ccccc1
InChIInChI=1S/C37H25BN2O/c1-24-23-29-35-37(41-36(29)28-18-9-8-17-27(24)28)38-30-19-10-11-20-31(30)39(25-13-4-2-5-14-25)32-21-12-22-33(34(32)38)40(35)26-15-6-3-7-16-26/h2-23H,1H3/i1D3
InChIKeyCQLHVLYBXBUNHQ-FIBGUPNXSA-N
MW527.45 g/mol
LogP7.98
Rot. Bonds3

About 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

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 (PubChem CID 164806719) has the molecular formula C37H25BN2O and a molecular weight of 527.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15,21-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
PubChem CID164806719
Molecular FormulaC37H25BN2O
Molecular Weight527.45 g/mol
Exact Mass527.22
IUPAC Name15,21-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
SMILES[2H]C([2H])([2H])c1cc2c3c(oc2c2ccccc12)B1c2ccccc2N(c2ccccc2)c2cccc(c21)N3c1ccccc1
InChIInChI=1S/C37H25BN2O/c1-24-23-29-35-37(41-36(29)28-18-9-8-17-27(24)28)38-30-19-10-11-20-31(30)39(25-13-4-2-5-14-25)32-21-12-22-33(34(32)38)40(35)26-15-6-3-7-16-26/h2-23H,1H3/i1D3
InChIKeyCQLHVLYBXBUNHQ-FIBGUPNXSA-N
XLogP7.98
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.45
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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
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
12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 123419959
14,40-diphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21,23,25,28,30,32,35,37,39(47),41,43,45-henicosaene
CID 166007012
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
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
8,14-diphenyl-18-(trideuteriomethyl)-22-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene
CID 164806713
[11,17-bis(4-tert-butylphenyl)-23-trimethylsilyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaen-5-yl]-trimethylsilane
CID 159292093
8-phenyl-14-[2-[6-(2-phenylphenyl)dibenzofuran-4-yl]phenyl]-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 165048438

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1cc2c3c(oc2c2ccccc12)B1c2ccccc2N(c2ccccc2)c2cccc(c21)N3c1ccccc1.
What is the InChIKey of 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?
The InChIKey is CQLHVLYBXBUNHQ-FIBGUPNXSA-N. The full InChI is InChI=1S/C37H25BN2O/c1-24-23-29-35-37(41-36(29)28-18-9-8-17-27(24)28)38-30-19-10-11-20-31(30)39(25-13-4-2-5-14-25)32-21-12-22-33(34(32)38)40(35)26-15-6-3-7-16-26/h2-23H,1H3/i1D3.
What are the key properties of 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?
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 has a molecular weight of 527.45 g/mol, XLogP of 7.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164806719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).