11-dibenzofuran-4-yl-14-methyl-17-phenyl-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),12,14,16(27),18(26),19(24)-heptaene

C41H33BN2O3 — CID 168754038

IUPAC11-dibenzofuran-4-yl-14-methyl-17-phenyl-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),12,14,16(27),18(26),19(24)-heptaene
SMILESCc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1c(oc4c1CCCC4)B3c1oc3c(c1N2c1ccccc1)CCCC3
InChIInChI=1S/C41H33BN2O3/c1-24-22-31-36-32(23-24)44(30-18-11-17-27-26-14-5-8-19-33(26)45-39(27)30)38-29-16-7-10-21-35(29)47-41(38)42(36)40-37(28-15-6-9-20-34(28)46-40)43(31)25-12-3-2-4-13-25/h2-5,8,11-14,17-19,22-23H,6-7,9-10,15-16,20-21H2,1H3
InChIKeyMQBRPHNPSPCYBF-UHFFFAOYSA-N
MW612.54 g/mol
LogP8.92
Rot. Bonds2

About 11-dibenzofuran-4-yl-14-methyl-17-phenyl-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),12,14,16(27),18(26),19(24)-heptaene

11-dibenzofuran-4-yl-14-methyl-17-phenyl-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),12,14,16(27),18(26),19(24)-heptaene (PubChem CID 168754038) has the molecular formula C41H33BN2O3 and a molecular weight of 612.54 g/mol. Its IUPAC name is 11-dibenzofuran-4-yl-14-methyl-17-phenyl-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),12,14,16(27),18(26),19(24)-heptaene.

Molecular Properties

Compound Name11-dibenzofuran-4-yl-14-methyl-17-phenyl-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),12,14,16(27),18(26),19(24)-heptaene
PubChem CID168754038
Molecular FormulaC41H33BN2O3
Molecular Weight612.54 g/mol
Exact Mass612.26
IUPAC Name11-dibenzofuran-4-yl-14-methyl-17-phenyl-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),12,14,16(27),18(26),19(24)-heptaene
SMILESCc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1c(oc4c1CCCC4)B3c1oc3c(c1N2c1ccccc1)CCCC3
InChIInChI=1S/C41H33BN2O3/c1-24-22-31-36-32(23-24)44(30-18-11-17-27-26-14-5-8-19-33(26)45-39(27)30)38-29-16-7-10-21-35(29)47-41(38)42(36)40-37(28-15-6-9-20-34(28)46-40)43(31)25-12-3-2-4-13-25/h2-5,8,11-14,17-19,22-23H,6-7,9-10,15-16,20-21H2,1H3
InChIKeyMQBRPHNPSPCYBF-UHFFFAOYSA-N
XLogP8.92
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.54
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-dibenzofuran-4-yl-14-methyl-17-phenyl-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),12,14,16(27),18(26),19(24)-heptaene with MolForge

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Related Compounds

11,17-di(dibenzofuran-4-yl)-14-methyl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12,14,16(27),18(26),19(24)-heptaene
CID 168753869
17-dibenzofuran-4-yl-14-methyl-11-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12(28),13,15,18(27),19(24),25-decaene
CID 170519986
11-tert-butyl-8-dibenzofuran-4-yl-14-phenyl-22-thia-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(21)-octaene
CID 168754084
11-methyl-8,14-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene
CID 168753996
11-dibenzofuran-4-yl-5,5,7,7,14,21,21,23,23-nonamethyl-17-(3,9,9,10,10-pentamethylanthracen-2-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12(27),13,15,18,20(24),25-nonaene
CID 167391721
16-dibenzofuran-4-yl-5,5,12,12,19,26,26,33,33-nonamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17(37),18,20,23,25(34),27,29,31,35-pentadecaene
CID 167392727
36-dibenzofuran-2-yl-2,48,49-triphenyl-12,23,42-trioxa-2,36,48,49-tetraza-16,29-diboratetradecacyclo[22.21.1.114,18.127,31.129,37.03,15.05,13.06,11.016,46.017,22.026,45.028,43.030,35.041,47]nonatetraconta-1(45),3(15),4,6,8,10,13,17,19,21,24(46),25,27,30,32,34,37(47),38,40,43-icosaene;16,35-dimethyl-13,19,38,40-tetrakis(4-methylphenyl)-24,42-dioxa-13,19,38,40-tetraza-6,31-diboradodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene
CID 158039909
4-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaene
CID 164708855
8,21,26,33-tetratert-butyl-12-dibenzofuran-4-yl-15-methyl-4-oxa-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31(35),32-hexadecaene
CID 176813383
4,18-ditert-butyl-8-dibenzofuran-4-yl-14-(4-dibenzofuran-3-ylphenyl)-11-methyl-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 174291236
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
17-(4-tert-butylphenyl)-11-[2-(4-tert-butylphenyl)phenyl]-14,21-dimethyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19(24),22-decaene
CID 174010935

Frequently Asked Questions

What is the IUPAC name of 11-dibenzofuran-4-yl-14-methyl-17-phenyl-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),12,14,16(27),18(26),19(24)-heptaene?
The IUPAC name of 11-dibenzofuran-4-yl-14-methyl-17-phenyl-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),12,14,16(27),18(26),19(24)-heptaene (CID 168754038) is 11-dibenzofuran-4-yl-14-methyl-17-phenyl-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),12,14,16(27),18(26),19(24)-heptaene.
What is the SMILES notation for 11-dibenzofuran-4-yl-14-methyl-17-phenyl-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),12,14,16(27),18(26),19(24)-heptaene?
The canonical SMILES for 11-dibenzofuran-4-yl-14-methyl-17-phenyl-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),12,14,16(27),18(26),19(24)-heptaene is Cc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1c(oc4c1CCCC4)B3c1oc3c(c1N2c1ccccc1)CCCC3.
What is the InChIKey of 11-dibenzofuran-4-yl-14-methyl-17-phenyl-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),12,14,16(27),18(26),19(24)-heptaene?
The InChIKey is MQBRPHNPSPCYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33BN2O3/c1-24-22-31-36-32(23-24)44(30-18-11-17-27-26-14-5-8-19-33(26)45-39(27)30)38-29-16-7-10-21-35(29)47-41(38)42(36)40-37(28-15-6-9-20-34(28)46-40)43(31)25-12-3-2-4-13-25/h2-5,8,11-14,17-19,22-23H,6-7,9-10,15-16,20-21H2,1H3.
What are the key properties of 11-dibenzofuran-4-yl-14-methyl-17-phenyl-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),12,14,16(27),18(26),19(24)-heptaene?
11-dibenzofuran-4-yl-14-methyl-17-phenyl-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),12,14,16(27),18(26),19(24)-heptaene has a molecular weight of 612.54 g/mol, XLogP of 8.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-dibenzofuran-4-yl-14-methyl-17-phenyl-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),12,14,16(27),18(26),19(24)-heptaene is sourced from PubChem (CID 168754038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).