5-dibenzofuran-4-yl-9-phenyl-14-oxa-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-15-one

C37H21NO3 — CID 118248522

IUPAC5-dibenzofuran-4-yl-9-phenyl-14-oxa-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-15-one
SMILESO=c1oc2ccc3c(c4cc(-c5cccc6c5oc5ccccc56)ccc4n3-c3ccccc3)c2c2ccccc12
InChIInChI=1S/C37H21NO3/c39-37-28-13-5-4-12-26(28)35-33(41-37)20-19-31-34(35)29-21-22(17-18-30(29)38(31)23-9-2-1-3-10-23)24-14-8-15-27-25-11-6-7-16-32(25)40-36(24)27/h1-21H
InChIKeyPWLCKTPWZJRCBM-UHFFFAOYSA-N
MW527.58 g/mol
LogP9.61
Rot. Bonds2

About 5-dibenzofuran-4-yl-9-phenyl-14-oxa-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-15-one

5-dibenzofuran-4-yl-9-phenyl-14-oxa-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-15-one (PubChem CID 118248522) has the molecular formula C37H21NO3 and a molecular weight of 527.58 g/mol. Its IUPAC name is 5-dibenzofuran-4-yl-9-phenyl-14-oxa-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-15-one.

Molecular Properties

Compound Name5-dibenzofuran-4-yl-9-phenyl-14-oxa-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-15-one
PubChem CID118248522
Molecular FormulaC37H21NO3
Molecular Weight527.58 g/mol
Exact Mass527.15
IUPAC Name5-dibenzofuran-4-yl-9-phenyl-14-oxa-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-15-one
SMILESO=c1oc2ccc3c(c4cc(-c5cccc6c5oc5ccccc56)ccc4n3-c3ccccc3)c2c2ccccc12
InChIInChI=1S/C37H21NO3/c39-37-28-13-5-4-12-26(28)35-33(41-37)20-19-31-34(35)29-21-22(17-18-30(29)38(31)23-9-2-1-3-10-23)24-14-8-15-27-25-11-6-7-16-32(25)40-36(24)27/h1-21H
InChIKeyPWLCKTPWZJRCBM-UHFFFAOYSA-N
XLogP9.61
TPSA48.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-(4-carbazol-9-ylphenyl)-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;9-(4-dibenzofuran-4-ylphenyl)-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;9,14-diphenyl-5-(9-phenylcarbazol-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 159165938
3-bromo-6-dibenzofuran-4-yl-9-phenylcarbazole
CID 90089515
3-dibenzofuran-4-yl-9-(9-phenylcarbazol-3-yl)carbazole
CID 170132775
2-dibenzofuran-4-yl-5,6-diphenyl-9-[4-(9-phenylcarbazol-4-yl)phenyl]indolo[2,3-b]indole
CID 144596182
14-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 90191516
3-dibenzofuran-4-yl-9-(3-dibenzofuran-4-ylphenyl)-6-(9-phenylcarbazol-3-yl)carbazole
CID 121449361
9-(4-dibenzofuran-4-ylphenyl)-14-(4-phenylphenyl)-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 126580156
9-(4-dibenzofuran-4-ylphenyl)-14-[4-(4-phenylphenyl)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 126580159
6,24-di(dibenzofuran-2-yl)-10,20-di(dibenzofuran-4-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene
CID 118391237
3-dibenzofuran-4-yl-9-[3-(3-dibenzofuran-4-ylcarbazol-9-yl)phenyl]carbazole
CID 71004884
3-[8-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]dibenzofuran-2-yl]-9-phenylcarbazole
CID 137474197
7,9-diphenyl-4-(9-phenylcarbazol-3-yl)benzo[c]chromen-6-one;2-(9-phenylcarbazol-3-yl)benzo[c]chromen-6-one;3-(9-phenylcarbazol-3-yl)benzo[c]chromen-6-one
CID 157154654

Frequently Asked Questions

What is the IUPAC name of 5-dibenzofuran-4-yl-9-phenyl-14-oxa-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-15-one?
The IUPAC name of 5-dibenzofuran-4-yl-9-phenyl-14-oxa-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-15-one (CID 118248522) is 5-dibenzofuran-4-yl-9-phenyl-14-oxa-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-15-one.
What is the SMILES notation for 5-dibenzofuran-4-yl-9-phenyl-14-oxa-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-15-one?
The canonical SMILES for 5-dibenzofuran-4-yl-9-phenyl-14-oxa-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-15-one is O=c1oc2ccc3c(c4cc(-c5cccc6c5oc5ccccc56)ccc4n3-c3ccccc3)c2c2ccccc12.
What is the InChIKey of 5-dibenzofuran-4-yl-9-phenyl-14-oxa-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-15-one?
The InChIKey is PWLCKTPWZJRCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21NO3/c39-37-28-13-5-4-12-26(28)35-33(41-37)20-19-31-34(35)29-21-22(17-18-30(29)38(31)23-9-2-1-3-10-23)24-14-8-15-27-25-11-6-7-16-32(25)40-36(24)27/h1-21H.
What are the key properties of 5-dibenzofuran-4-yl-9-phenyl-14-oxa-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-15-one?
5-dibenzofuran-4-yl-9-phenyl-14-oxa-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-15-one has a molecular weight of 527.58 g/mol, XLogP of 9.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dibenzofuran-4-yl-9-phenyl-14-oxa-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-15-one is sourced from PubChem (CID 118248522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).