14,20-di(dibenzofuran-4-yl)-11-phenyl-3,11,14,20-tetraza-1-boraoctacyclo[13.11.1.02,13.03,25.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21,23,25-undecaene

C52H29BN4O2 — CID 169286782

IUPAC14,20-di(dibenzofuran-4-yl)-11-phenyl-3,11,14,20-tetraza-1-boraoctacyclo[13.11.1.02,13.03,25.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21,23,25-undecaene
SMILESc1ccc(-n2c3ccccc3c3c2c2c4n3-c3cccc5c3B4c3c(cccc3N2c2cccc3c2oc2ccccc23)N5c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C52H29BN4O2/c1-2-14-30(15-3-1)54-36-21-7-4-18-35(36)47-48(54)49-52-53-45-37(22-12-24-39(45)56(49)42-27-11-20-34-32-17-6-9-29-44(32)59-51(34)42)55(38-23-13-25-40(46(38)53)57(47)52)41-26-10-19-33-31-16-5-8-28-43(31)58-50(33)41/h1-29H
InChIKeyIGOQTLMEHUQQSQ-UHFFFAOYSA-N
MW752.64 g/mol
LogP11.77
Rot. Bonds3

About 14,20-di(dibenzofuran-4-yl)-11-phenyl-3,11,14,20-tetraza-1-boraoctacyclo[13.11.1.02,13.03,25.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21,23,25-undecaene

14,20-di(dibenzofuran-4-yl)-11-phenyl-3,11,14,20-tetraza-1-boraoctacyclo[13.11.1.02,13.03,25.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21,23,25-undecaene (PubChem CID 169286782) has the molecular formula C52H29BN4O2 and a molecular weight of 752.64 g/mol. Its IUPAC name is 14,20-di(dibenzofuran-4-yl)-11-phenyl-3,11,14,20-tetraza-1-boraoctacyclo[13.11.1.02,13.03,25.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21,23,25-undecaene.

Molecular Properties

Compound Name14,20-di(dibenzofuran-4-yl)-11-phenyl-3,11,14,20-tetraza-1-boraoctacyclo[13.11.1.02,13.03,25.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21,23,25-undecaene
PubChem CID169286782
Molecular FormulaC52H29BN4O2
Molecular Weight752.64 g/mol
Exact Mass752.24
IUPAC Name14,20-di(dibenzofuran-4-yl)-11-phenyl-3,11,14,20-tetraza-1-boraoctacyclo[13.11.1.02,13.03,25.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21,23,25-undecaene
SMILESc1ccc(-n2c3ccccc3c3c2c2c4n3-c3cccc5c3B4c3c(cccc3N2c2cccc3c2oc2ccccc23)N5c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C52H29BN4O2/c1-2-14-30(15-3-1)54-36-21-7-4-18-35(36)47-48(54)49-52-53-45-37(22-12-24-39(45)56(49)42-27-11-20-34-32-17-6-9-29-44(32)59-51(34)42)55(38-23-13-25-40(46(38)53)57(47)52)41-26-10-19-33-31-16-5-8-28-43(31)58-50(33)41/h1-29H
InChIKeyIGOQTLMEHUQQSQ-UHFFFAOYSA-N
XLogP11.77
TPSA42.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.64
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 14,20-di(dibenzofuran-4-yl)-11-phenyl-3,11,14,20-tetraza-1-boraoctacyclo[13.11.1.02,13.03,25.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21,23,25-undecaene with MolForge

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Related Compounds

12-dibenzofuran-4-yl-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 121369237
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
11,35-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,13.126,33.04,12.05,10.014,19.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-2,4(12),5,7,9,13(47),14,16,18,21(45),22,24,27,29,31,33(46),34(42),36,38,40,43-henicosaene
CID 170519844
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
27-dibenzofuran-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-dibenzothiophen-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-(9-phenylcarbazol-1-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene
CID 158871484
9-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-7-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 138568922
12-dibenzofuran-4-yl-5-(4-phenylphenyl)indolo[3,2-c]carbazole
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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
6-(9-dibenzofuran-4-ylcarbazol-3-yl)-1,9-diphenylcarbazole
CID 170072359
12-(4-dibenzofuran-4-ylphenyl)-11-phenylindolo[2,3-a]carbazole
CID 71098785
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Frequently Asked Questions

What is the IUPAC name of 14,20-di(dibenzofuran-4-yl)-11-phenyl-3,11,14,20-tetraza-1-boraoctacyclo[13.11.1.02,13.03,25.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21,23,25-undecaene?
The IUPAC name of 14,20-di(dibenzofuran-4-yl)-11-phenyl-3,11,14,20-tetraza-1-boraoctacyclo[13.11.1.02,13.03,25.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21,23,25-undecaene (CID 169286782) is 14,20-di(dibenzofuran-4-yl)-11-phenyl-3,11,14,20-tetraza-1-boraoctacyclo[13.11.1.02,13.03,25.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21,23,25-undecaene.
What is the SMILES notation for 14,20-di(dibenzofuran-4-yl)-11-phenyl-3,11,14,20-tetraza-1-boraoctacyclo[13.11.1.02,13.03,25.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21,23,25-undecaene?
The canonical SMILES for 14,20-di(dibenzofuran-4-yl)-11-phenyl-3,11,14,20-tetraza-1-boraoctacyclo[13.11.1.02,13.03,25.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21,23,25-undecaene is c1ccc(-n2c3ccccc3c3c2c2c4n3-c3cccc5c3B4c3c(cccc3N2c2cccc3c2oc2ccccc23)N5c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of 14,20-di(dibenzofuran-4-yl)-11-phenyl-3,11,14,20-tetraza-1-boraoctacyclo[13.11.1.02,13.03,25.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21,23,25-undecaene?
The InChIKey is IGOQTLMEHUQQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29BN4O2/c1-2-14-30(15-3-1)54-36-21-7-4-18-35(36)47-48(54)49-52-53-45-37(22-12-24-39(45)56(49)42-27-11-20-34-32-17-6-9-29-44(32)59-51(34)42)55(38-23-13-25-40(46(38)53)57(47)52)41-26-10-19-33-31-16-5-8-28-43(31)58-50(33)41/h1-29H.
What are the key properties of 14,20-di(dibenzofuran-4-yl)-11-phenyl-3,11,14,20-tetraza-1-boraoctacyclo[13.11.1.02,13.03,25.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21,23,25-undecaene?
14,20-di(dibenzofuran-4-yl)-11-phenyl-3,11,14,20-tetraza-1-boraoctacyclo[13.11.1.02,13.03,25.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21,23,25-undecaene has a molecular weight of 752.64 g/mol, XLogP of 11.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14,20-di(dibenzofuran-4-yl)-11-phenyl-3,11,14,20-tetraza-1-boraoctacyclo[13.11.1.02,13.03,25.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21,23,25-undecaene is sourced from PubChem (CID 169286782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).