3,4,15-triphenyl-17-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.018,23.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),18,20,22-undecaene

C40H25BN2O — CID 170689838

IUPAC3,4,15-triphenyl-17-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.018,23.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),18,20,22-undecaene
SMILESc1ccc(-c2c(-c3ccccc3)n3c4c(cccc24)-c2cccc4c2B3c2c(oc3ccccc23)N4c2ccccc2)cc1
InChIInChI=1S/C40H25BN2O/c1-4-14-26(15-5-1)35-32-23-12-22-30-29-21-13-24-33-36(29)41(43(39(30)32)38(35)27-16-6-2-7-17-27)37-31-20-10-11-25-34(31)44-40(37)42(33)28-18-8-3-9-19-28/h1-25H
InChIKeyBJEJWSKKGFMFOB-UHFFFAOYSA-N
MW560.47 g/mol
LogP9.14
Rot. Bonds3

About 3,4,15-triphenyl-17-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.018,23.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),18,20,22-undecaene

3,4,15-triphenyl-17-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.018,23.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),18,20,22-undecaene (PubChem CID 170689838) has the molecular formula C40H25BN2O and a molecular weight of 560.47 g/mol. Its IUPAC name is 3,4,15-triphenyl-17-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.018,23.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),18,20,22-undecaene.

Molecular Properties

Compound Name3,4,15-triphenyl-17-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.018,23.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),18,20,22-undecaene
PubChem CID170689838
Molecular FormulaC40H25BN2O
Molecular Weight560.47 g/mol
Exact Mass560.21
IUPAC Name3,4,15-triphenyl-17-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.018,23.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),18,20,22-undecaene
SMILESc1ccc(-c2c(-c3ccccc3)n3c4c(cccc24)-c2cccc4c2B3c2c(oc3ccccc23)N4c2ccccc2)cc1
InChIInChI=1S/C40H25BN2O/c1-4-14-26(15-5-1)35-32-23-12-22-30-29-21-13-24-33-36(29)41(43(39(30)32)38(35)27-16-6-2-7-17-27)37-31-20-10-11-25-34(31)44-40(37)42(33)28-18-8-3-9-19-28/h1-25H
InChIKeyBJEJWSKKGFMFOB-UHFFFAOYSA-N
XLogP9.14
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.47
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4,15-triphenyl-17-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.018,23.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),18,20,22-undecaene with MolForge

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Related Compounds

11,14,15,27-tetraphenyl-19-oxa-11,16,27-triaza-17-boranonacyclo[15.14.1.12,13.04,12.05,10.018,26.020,25.028,32.016,33]tritriaconta-1(32),2(33),3,5,7,9,12,14,18(26),20,22,24,28,30-tetradecaene
CID 170689894
17-(2,3-diphenylindol-1-yl)-8,19,20-triphenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14(23),15,17,19-decaene
CID 170689820
22-tert-butyl-25-(4-tert-butylphenyl)-11-phenyl-27-oxa-1,11,25-triaza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene
CID 176721966
11,31-diphenyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5,7,9,12,14,16(44),17,19,21(43),25,27,29,32,34,36(42),37,39-nonadecaene
CID 172508030
3,19-di(dibenzofuran-4-yl)-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 153317224
3-(27-dibenzofuran-4-yl-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaen-3-yl)-27-(2,6-diphenylphenyl)-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaene
CID 174139571
11-phenyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12,14,16(29),18,20,22,24,26,28(30)-tridecaene
CID 148705747
20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-8,19-diphenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),14,16,18(23),19-decaene
CID 170689939
20,26-diphenyl-28-oxa-16,20,26-triaza-1-boradecacyclo[19.14.1.15,9.02,19.04,17.010,15.025,36.027,35.029,34.016,37]heptatriaconta-2,4(17),5,7,9(37),10,12,14,18,21(36),22,24,27(35),29,31,33-hexadecaene
CID 167378192
7,12-ditert-butyl-15-(4-tert-butylphenyl)-4-(2-methylphenyl)-3-phenyl-23-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),17,19,21-undecaene
CID 170689917
3,19-di(dibenzofuran-3-yl)-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 153317286
33-tert-butyl-30-(4-tert-butylphenyl)-3-phenyl-28-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.022,27.035,37]heptatriaconta-1(36),2(10),4,6,8,11,13,15,17,21(29),22,24,26,31,33,35(37)-hexadecaene
CID 176721517

Frequently Asked Questions

What is the IUPAC name of 3,4,15-triphenyl-17-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.018,23.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),18,20,22-undecaene?
The IUPAC name of 3,4,15-triphenyl-17-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.018,23.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),18,20,22-undecaene (CID 170689838) is 3,4,15-triphenyl-17-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.018,23.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),18,20,22-undecaene.
What is the SMILES notation for 3,4,15-triphenyl-17-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.018,23.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),18,20,22-undecaene?
The canonical SMILES for 3,4,15-triphenyl-17-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.018,23.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),18,20,22-undecaene is c1ccc(-c2c(-c3ccccc3)n3c4c(cccc24)-c2cccc4c2B3c2c(oc3ccccc23)N4c2ccccc2)cc1.
What is the InChIKey of 3,4,15-triphenyl-17-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.018,23.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),18,20,22-undecaene?
The InChIKey is BJEJWSKKGFMFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25BN2O/c1-4-14-26(15-5-1)35-32-23-12-22-30-29-21-13-24-33-36(29)41(43(39(30)32)38(35)27-16-6-2-7-17-27)37-31-20-10-11-25-34(31)44-40(37)42(33)28-18-8-3-9-19-28/h1-25H.
What are the key properties of 3,4,15-triphenyl-17-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.018,23.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),18,20,22-undecaene?
3,4,15-triphenyl-17-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.018,23.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),18,20,22-undecaene has a molecular weight of 560.47 g/mol, XLogP of 9.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,15-triphenyl-17-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.018,23.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),18,20,22-undecaene is sourced from PubChem (CID 170689838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).