20-dibenzofuran-4-yl-8-(7-phenyl-1-benzofuran-6-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene

C44H27BN2O2 — CID 171728960

IUPAC20-dibenzofuran-4-yl-8-(7-phenyl-1-benzofuran-6-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene
SMILESc1ccc(-c2c(N3c4ccccc4B4c5c(cccc53)-c3ccccc3N4c3cccc4c3oc3ccccc34)ccc3ccoc23)cc1
InChIInChI=1S/C44H27BN2O2/c1-2-12-28(13-3-1)41-37(25-24-29-26-27-48-43(29)41)46-36-20-8-6-18-34(36)45-42-32(16-10-21-38(42)46)30-14-4-7-19-35(30)47(45)39-22-11-17-33-31-15-5-9-23-40(31)49-44(33)39/h1-27H
InChIKeyJLBKMFALNSYVHK-UHFFFAOYSA-N
MW626.52 g/mol
LogP10.71
Rot. Bonds3

About 20-dibenzofuran-4-yl-8-(7-phenyl-1-benzofuran-6-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene

20-dibenzofuran-4-yl-8-(7-phenyl-1-benzofuran-6-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene (PubChem CID 171728960) has the molecular formula C44H27BN2O2 and a molecular weight of 626.52 g/mol. Its IUPAC name is 20-dibenzofuran-4-yl-8-(7-phenyl-1-benzofuran-6-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene.

Molecular Properties

Compound Name20-dibenzofuran-4-yl-8-(7-phenyl-1-benzofuran-6-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene
PubChem CID171728960
Molecular FormulaC44H27BN2O2
Molecular Weight626.52 g/mol
Exact Mass626.22
IUPAC Name20-dibenzofuran-4-yl-8-(7-phenyl-1-benzofuran-6-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene
SMILESc1ccc(-c2c(N3c4ccccc4B4c5c(cccc53)-c3ccccc3N4c3cccc4c3oc3ccccc34)ccc3ccoc23)cc1
InChIInChI=1S/C44H27BN2O2/c1-2-12-28(13-3-1)41-37(25-24-29-26-27-48-43(29)41)46-36-20-8-6-18-34(36)45-42-32(16-10-21-38(42)46)30-14-4-7-19-35(30)47(45)39-22-11-17-33-31-15-5-9-23-40(31)49-44(33)39/h1-27H
InChIKeyJLBKMFALNSYVHK-UHFFFAOYSA-N
XLogP10.71
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.52
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 20-dibenzofuran-4-yl-8-(7-phenyl-1-benzofuran-6-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene with MolForge

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Related Compounds

20-naphthalen-1-yl-8-(5-phenyl-1-benzofuran-4-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene
CID 171728712
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
4-oxa-1-aza-21-boraoctacyclo[19.12.0.02,14.03,11.05,10.015,20.022,27.028,33]tritriaconta-2(14),3(11),5,7,9,12,15,17,19,22,24,26,28,30,32-pentadecaene
CID 140834746
22-tert-butyl-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene
CID 174127094
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
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
11-dibenzofuran-4-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 168727770
14-(1-phenyldibenzofuran-2-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 171728349
8-dibenzofuran-2-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzofuran-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzothiophen-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene
CID 159904991
4,18-di(dibenzofuran-4-yl)-8-(2,6-diphenylphenyl)-14-phenyl-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 171736962
23-tert-butyl-27-(4-tert-butylphenyl)-15-(2-phenylphenyl)-18-(2,4,6-trimethylphenyl)-4-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.021,26]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),21(26),22,24-dodecaene
CID 174123698
18-dibenzofuran-4-yl-27-methyl-22-pentyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene
CID 174014791

Frequently Asked Questions

What is the IUPAC name of 20-dibenzofuran-4-yl-8-(7-phenyl-1-benzofuran-6-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene?
The IUPAC name of 20-dibenzofuran-4-yl-8-(7-phenyl-1-benzofuran-6-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene (CID 171728960) is 20-dibenzofuran-4-yl-8-(7-phenyl-1-benzofuran-6-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene.
What is the SMILES notation for 20-dibenzofuran-4-yl-8-(7-phenyl-1-benzofuran-6-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene?
The canonical SMILES for 20-dibenzofuran-4-yl-8-(7-phenyl-1-benzofuran-6-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene is c1ccc(-c2c(N3c4ccccc4B4c5c(cccc53)-c3ccccc3N4c3cccc4c3oc3ccccc34)ccc3ccoc23)cc1.
What is the InChIKey of 20-dibenzofuran-4-yl-8-(7-phenyl-1-benzofuran-6-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene?
The InChIKey is JLBKMFALNSYVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27BN2O2/c1-2-12-28(13-3-1)41-37(25-24-29-26-27-48-43(29)41)46-36-20-8-6-18-34(36)45-42-32(16-10-21-38(42)46)30-14-4-7-19-35(30)47(45)39-22-11-17-33-31-15-5-9-23-40(31)49-44(33)39/h1-27H.
What are the key properties of 20-dibenzofuran-4-yl-8-(7-phenyl-1-benzofuran-6-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene?
20-dibenzofuran-4-yl-8-(7-phenyl-1-benzofuran-6-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene has a molecular weight of 626.52 g/mol, XLogP of 10.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-dibenzofuran-4-yl-8-(7-phenyl-1-benzofuran-6-yl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene is sourced from PubChem (CID 171728960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).