3-(3-phenylphenyl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaen-14-one

C31H19NO2 — CID 118248424

IUPAC3-(3-phenylphenyl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaen-14-one
SMILESO=c1oc2ccccc2c2c1ccc1c3ccccc3n(-c3cccc(-c4ccccc4)c3)c12
InChIInChI=1S/C31H19NO2/c33-31-26-18-17-24-23-13-4-6-15-27(23)32(30(24)29(26)25-14-5-7-16-28(25)34-31)22-12-8-11-21(19-22)20-9-2-1-3-10-20/h1-19H
InChIKeyZTNPEIBYHSZNOY-UHFFFAOYSA-N
MW437.50 g/mol
LogP7.71
Rot. Bonds2

About 3-(3-phenylphenyl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaen-14-one

3-(3-phenylphenyl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaen-14-one (PubChem CID 118248424) has the molecular formula C31H19NO2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-(3-phenylphenyl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaen-14-one.

Molecular Properties

Compound Name3-(3-phenylphenyl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaen-14-one
PubChem CID118248424
Molecular FormulaC31H19NO2
Molecular Weight437.50 g/mol
Exact Mass437.14
IUPAC Name3-(3-phenylphenyl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaen-14-one
SMILESO=c1oc2ccccc2c2c1ccc1c3ccccc3n(-c3cccc(-c4ccccc4)c3)c12
InChIInChI=1S/C31H19NO2/c33-31-26-18-17-24-23-13-4-6-15-27(23)32(30(24)29(26)25-14-5-7-16-28(25)34-31)22-12-8-11-21(19-22)20-9-2-1-3-10-20/h1-19H
InChIKeyZTNPEIBYHSZNOY-UHFFFAOYSA-N
XLogP7.71
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-phenylphenyl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaen-14-one with MolForge

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Related Compounds

3-phenyl-6-(9-phenylcarbazol-2-yl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-14-one
CID 118248423
12-[3-phenyl-5-(3-phenylphenyl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 156674049
12-(3-dibenzofuran-2-ylphenyl)-[1]benzofuro[3,2-a]carbazole
CID 163673280
17,21-bis(3-phenylphenyl)-8,30-dioxa-17,21-diazanonacyclo[18.14.0.03,18.04,16.07,15.09,14.022,34.023,31.024,29]tetratriaconta-1(20),2,4(16),5,7(15),9,11,13,18,22(34),23(31),24,26,28,32-pentadecaene
CID 163583098
12-[3-[4,6-bis[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole
CID 126630971
8-(11-phenylindolo[2,3-a]carbazol-12-yl)benzo[c]chromen-6-one
CID 121242427
5-(9-dibenzofuran-2-ylcarbazol-3-yl)-12-(3-phenylphenyl)indolo[3,2-c]carbazole
CID 170268239
3-dibenzofuran-1-yl-12-phenyl-11-(3-phenylphenyl)indolo[2,3-a]carbazole
CID 168727712
12-dibenzofuran-2-yl-5-[3-(4-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 122598858
11-[3-(4-phenylphenyl)phenyl]-12-[3-[11-[3-(4-phenylphenyl)phenyl]indolo[2,3-a]carbazol-12-yl]phenyl]indolo[2,3-a]carbazole
CID 170394025
23-(4-phenylphenyl)-14-oxa-23-azaheptacyclo[19.11.0.02,7.08,13.015,20.022,30.024,29]dotriaconta-1(21),2,4,6,8,10,12,15,17,19,22(30),24,26,28,31-pentadecaene
CID 118614797
3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-[3-(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 164705594

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylphenyl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaen-14-one?
The IUPAC name of 3-(3-phenylphenyl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaen-14-one (CID 118248424) is 3-(3-phenylphenyl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaen-14-one.
What is the SMILES notation for 3-(3-phenylphenyl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaen-14-one?
The canonical SMILES for 3-(3-phenylphenyl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaen-14-one is O=c1oc2ccccc2c2c1ccc1c3ccccc3n(-c3cccc(-c4ccccc4)c3)c12.
What is the InChIKey of 3-(3-phenylphenyl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaen-14-one?
The InChIKey is ZTNPEIBYHSZNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19NO2/c33-31-26-18-17-24-23-13-4-6-15-27(23)32(30(24)29(26)25-14-5-7-16-28(25)34-31)22-12-8-11-21(19-22)20-9-2-1-3-10-20/h1-19H.
What are the key properties of 3-(3-phenylphenyl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaen-14-one?
3-(3-phenylphenyl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaen-14-one has a molecular weight of 437.50 g/mol, XLogP of 7.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylphenyl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaen-14-one is sourced from PubChem (CID 118248424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).