14'-phenylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,10'-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-21-one

C44H25NO3 — CID 164757668

IUPAC14'-phenylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,10'-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-21-one
SMILESO=c1c2ccccc2oc2cc3c(cc12)-c1ccccc1C31c2ccccc2-c2cc3c(cc21)N(c1ccccc1)c1ccccc1O3
InChIInChI=1S/C44H25NO3/c46-43-29-16-6-10-20-39(29)47-41-25-36-30(22-32(41)43)27-14-4-7-17-33(27)44(36)34-18-8-5-15-28(34)31-23-42-38(24-35(31)44)45(26-12-2-1-3-13-26)37-19-9-11-21-40(37)48-42/h1-25H
InChIKeyXSPUXXLOIVOFNV-UHFFFAOYSA-N
MW615.69 g/mol
LogP10.87
Rot. Bonds1

About 14'-phenylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,10'-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-21-one

14'-phenylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,10'-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-21-one (PubChem CID 164757668) has the molecular formula C44H25NO3 and a molecular weight of 615.69 g/mol. Its IUPAC name is 14'-phenylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,10'-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-21-one.

Molecular Properties

Compound Name14'-phenylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,10'-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-21-one
PubChem CID164757668
Molecular FormulaC44H25NO3
Molecular Weight615.69 g/mol
Exact Mass615.18
IUPAC Name14'-phenylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,10'-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-21-one
SMILESO=c1c2ccccc2oc2cc3c(cc12)-c1ccccc1C31c2ccccc2-c2cc3c(cc21)N(c1ccccc1)c1ccccc1O3
InChIInChI=1S/C44H25NO3/c46-43-29-16-6-10-20-39(29)47-41-25-36-30(22-32(41)43)27-14-4-7-17-33(27)44(36)34-18-8-5-15-28(34)31-23-42-38(24-35(31)44)45(26-12-2-1-3-13-26)37-19-9-11-21-40(37)48-42/h1-25H
InChIKeyXSPUXXLOIVOFNV-UHFFFAOYSA-N
XLogP10.87
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.69
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 14'-phenylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,10'-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-21-one with MolForge

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Related Compounds

2-phenoxazin-10-ylchromeno[3,2-b]xanthene-12,14-dione
CID 164765277
10'-phenylspiro[10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-acridine]
CID 134351783
N,14-diphenyl-N-spiro[fluoreno[3,2-b][1]benzofuran-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-amine
CID 130463048
2-(8-phenoxazin-10-yl-10-phenylphenothiazin-3-yl)xanthen-9-one
CID 142288504
10-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzofuran]-6'-ylphenoxazine
CID 171799143
5-phenyl-10-(4-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-10,9'-fluorene]-7-ylphenyl)phenazine
CID 129308793
2-N,2-N,8-N-triphenyl-8-N-(10-phenylspiro[acridine-9,9'-fluorene]-3'-yl)dibenzofuran-2,8-diamine
CID 155483177
3-spiro[acridine-9,9'-thioxanthene]-10-ylxanthen-9-one
CID 121337039
8-phenoxazin-10-yl-21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one
CID 164758667
3'-dibenzofuran-3-ylspiro[fluorene-9,7'-fluoreno[2,3-b][1]benzofuran]
CID 153483755
8-(10-phenylphenoxazin-3-yl)benzo[c]chromen-6-one
CID 121242285
1-(14,14-dimethylspiro[chromeno[3,2-b]acridine-12,9'-fluorene]-7-yl)xanthen-9-one
CID 146268349

Frequently Asked Questions

What is the IUPAC name of 14'-phenylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,10'-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-21-one?
The IUPAC name of 14'-phenylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,10'-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-21-one (CID 164757668) is 14'-phenylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,10'-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-21-one.
What is the SMILES notation for 14'-phenylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,10'-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-21-one?
The canonical SMILES for 14'-phenylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,10'-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-21-one is O=c1c2ccccc2oc2cc3c(cc12)-c1ccccc1C31c2ccccc2-c2cc3c(cc21)N(c1ccccc1)c1ccccc1O3.
What is the InChIKey of 14'-phenylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,10'-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-21-one?
The InChIKey is XSPUXXLOIVOFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25NO3/c46-43-29-16-6-10-20-39(29)47-41-25-36-30(22-32(41)43)27-14-4-7-17-33(27)44(36)34-18-8-5-15-28(34)31-23-42-38(24-35(31)44)45(26-12-2-1-3-13-26)37-19-9-11-21-40(37)48-42/h1-25H.
What are the key properties of 14'-phenylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,10'-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-21-one?
14'-phenylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,10'-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-21-one has a molecular weight of 615.69 g/mol, XLogP of 10.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14'-phenylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,10'-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-21-one is sourced from PubChem (CID 164757668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).