9,18,27-tri(dibenzofuran-2-yl)-2,9,11,18,20,27-hexaza-1,10,19-triboraheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-3,5,7,12,14,16,21,23,25-nonaene

C54H33B3N6O3 — CID 159907413

IUPAC9,18,27-tri(dibenzofuran-2-yl)-2,9,11,18,20,27-hexaza-1,10,19-triboraheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-3,5,7,12,14,16,21,23,25-nonaene
SMILESc1ccc2c(c1)N1B(N3B(N4B1N(c1ccc5oc6ccccc6c5c1)c1ccccc14)N(c1ccc4oc5ccccc5c4c1)c1ccccc13)N2c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C54H33B3N6O3/c1-10-22-49-37(13-1)40-31-34(25-28-52(40)64-49)58-43-16-4-7-19-46(43)61-55(58)62-47-20-8-5-17-44(47)59(35-26-29-53-41(32-35)38-14-2-11-23-50(38)65-53)57(62)63-48-21-9-6-18-45(48)60(56(61)63)36-27-30-54-42(33-36)39-15-3-12-24-51(39)66-54/h1-33H
InChIKeySQDGOLNWMMDDIX-UHFFFAOYSA-N
MW846.33 g/mol
LogP13.63
Rot. Bonds3

About 9,18,27-tri(dibenzofuran-2-yl)-2,9,11,18,20,27-hexaza-1,10,19-triboraheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-3,5,7,12,14,16,21,23,25-nonaene

9,18,27-tri(dibenzofuran-2-yl)-2,9,11,18,20,27-hexaza-1,10,19-triboraheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-3,5,7,12,14,16,21,23,25-nonaene (PubChem CID 159907413) has the molecular formula C54H33B3N6O3 and a molecular weight of 846.33 g/mol. Its IUPAC name is 9,18,27-tri(dibenzofuran-2-yl)-2,9,11,18,20,27-hexaza-1,10,19-triboraheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-3,5,7,12,14,16,21,23,25-nonaene.

Molecular Properties

Compound Name9,18,27-tri(dibenzofuran-2-yl)-2,9,11,18,20,27-hexaza-1,10,19-triboraheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-3,5,7,12,14,16,21,23,25-nonaene
PubChem CID159907413
Molecular FormulaC54H33B3N6O3
Molecular Weight846.33 g/mol
Exact Mass846.29
IUPAC Name9,18,27-tri(dibenzofuran-2-yl)-2,9,11,18,20,27-hexaza-1,10,19-triboraheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-3,5,7,12,14,16,21,23,25-nonaene
SMILESc1ccc2c(c1)N1B(N3B(N4B1N(c1ccc5oc6ccccc6c5c1)c1ccccc14)N(c1ccc4oc5ccccc5c4c1)c1ccccc13)N2c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C54H33B3N6O3/c1-10-22-49-37(13-1)40-31-34(25-28-52(40)64-49)58-43-16-4-7-19-46(43)61-55(58)62-47-20-8-5-17-44(47)59(35-26-29-53-41(32-35)38-14-2-11-23-50(38)65-53)57(62)63-48-21-9-6-18-45(48)60(56(61)63)36-27-30-54-42(33-36)39-15-3-12-24-51(39)66-54/h1-33H
InChIKeySQDGOLNWMMDDIX-UHFFFAOYSA-N
XLogP13.63
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.33
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9,18,27-tri(dibenzofuran-2-yl)-2,9,11,18,20,27-hexaza-1,10,19-triboraheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-3,5,7,12,14,16,21,23,25-nonaene with MolForge

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Related Compounds

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CID 153158219
14-dibenzofuran-2-yl-8-thia-1,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 118443231
8-dibenzofuran-2-yl-14-phenyl-11-propan-2-yl-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 147429385
14-dibenzofuran-2-yl-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene
CID 146390213
dibenzofuran;hydrofluoride
CID 158307405
dibenzofuran;hydrate
CID 70610865
5-methyl-10-[16-(10-methylphenazin-5-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenazine
CID 59146950
10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;ethane
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9-dibenzofuran-2-yl-3-methylcarbazole
CID 90211137
3-carbazol-9-yl-9-(9-dibenzofuran-2-ylcarbazol-3-yl)carbazole;3-carbazol-9-yl-9-(9-dibenzofuran-3-ylcarbazol-3-yl)carbazole;3-carbazol-9-yl-9-(9-dibenzofuran-4-ylcarbazol-3-yl)carbazole
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Frequently Asked Questions

What is the IUPAC name of 9,18,27-tri(dibenzofuran-2-yl)-2,9,11,18,20,27-hexaza-1,10,19-triboraheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-3,5,7,12,14,16,21,23,25-nonaene?
The IUPAC name of 9,18,27-tri(dibenzofuran-2-yl)-2,9,11,18,20,27-hexaza-1,10,19-triboraheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-3,5,7,12,14,16,21,23,25-nonaene (CID 159907413) is 9,18,27-tri(dibenzofuran-2-yl)-2,9,11,18,20,27-hexaza-1,10,19-triboraheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-3,5,7,12,14,16,21,23,25-nonaene.
What is the SMILES notation for 9,18,27-tri(dibenzofuran-2-yl)-2,9,11,18,20,27-hexaza-1,10,19-triboraheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-3,5,7,12,14,16,21,23,25-nonaene?
The canonical SMILES for 9,18,27-tri(dibenzofuran-2-yl)-2,9,11,18,20,27-hexaza-1,10,19-triboraheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-3,5,7,12,14,16,21,23,25-nonaene is c1ccc2c(c1)N1B(N3B(N4B1N(c1ccc5oc6ccccc6c5c1)c1ccccc14)N(c1ccc4oc5ccccc5c4c1)c1ccccc13)N2c1ccc2oc3ccccc3c2c1.
What is the InChIKey of 9,18,27-tri(dibenzofuran-2-yl)-2,9,11,18,20,27-hexaza-1,10,19-triboraheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-3,5,7,12,14,16,21,23,25-nonaene?
The InChIKey is SQDGOLNWMMDDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33B3N6O3/c1-10-22-49-37(13-1)40-31-34(25-28-52(40)64-49)58-43-16-4-7-19-46(43)61-55(58)62-47-20-8-5-17-44(47)59(35-26-29-53-41(32-35)38-14-2-11-23-50(38)65-53)57(62)63-48-21-9-6-18-45(48)60(56(61)63)36-27-30-54-42(33-36)39-15-3-12-24-51(39)66-54/h1-33H.
What are the key properties of 9,18,27-tri(dibenzofuran-2-yl)-2,9,11,18,20,27-hexaza-1,10,19-triboraheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-3,5,7,12,14,16,21,23,25-nonaene?
9,18,27-tri(dibenzofuran-2-yl)-2,9,11,18,20,27-hexaza-1,10,19-triboraheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-3,5,7,12,14,16,21,23,25-nonaene has a molecular weight of 846.33 g/mol, XLogP of 13.63, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18,27-tri(dibenzofuran-2-yl)-2,9,11,18,20,27-hexaza-1,10,19-triboraheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-3,5,7,12,14,16,21,23,25-nonaene is sourced from PubChem (CID 159907413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).