2-[3-(20-oxa-3,7-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one

C36H20N2O3 — CID 146189951

IUPAC2-[3-(20-oxa-3,7-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one
SMILESO=c1c2ccccc2oc2ccc(-c3cccc(-n4c5ccncc5c5ccc6c7ccccc7oc6c54)c3)cc12
InChIInChI=1S/C36H20N2O3/c39-35-27-9-2-4-11-32(27)40-33-15-12-22(19-28(33)35)21-6-5-7-23(18-21)38-30-16-17-37-20-29(30)25-13-14-26-24-8-1-3-10-31(24)41-36(26)34(25)38/h1-20H
InChIKeyQBCLUFQDUUGJRO-UHFFFAOYSA-N
MW528.57 g/mol
LogP9.00
Rot. Bonds2

About 2-[3-(20-oxa-3,7-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one

2-[3-(20-oxa-3,7-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one (PubChem CID 146189951) has the molecular formula C36H20N2O3 and a molecular weight of 528.57 g/mol. Its IUPAC name is 2-[3-(20-oxa-3,7-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one.

Molecular Properties

Compound Name2-[3-(20-oxa-3,7-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one
PubChem CID146189951
Molecular FormulaC36H20N2O3
Molecular Weight528.57 g/mol
Exact Mass528.15
IUPAC Name2-[3-(20-oxa-3,7-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one
SMILESO=c1c2ccccc2oc2ccc(-c3cccc(-n4c5ccncc5c5ccc6c7ccccc7oc6c54)c3)cc12
InChIInChI=1S/C36H20N2O3/c39-35-27-9-2-4-11-32(27)40-33-15-12-22(19-28(33)35)21-6-5-7-23(18-21)38-30-16-17-37-20-29(30)25-13-14-26-24-8-1-3-10-31(24)41-36(26)34(25)38/h1-20H
InChIKeyQBCLUFQDUUGJRO-UHFFFAOYSA-N
XLogP9.00
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(20-oxa-3,7-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one with MolForge

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Related Compounds

12-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 163763332
3-[3-(14-oxa-5,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one
CID 146186109
12-(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-a]carbazole
CID 122548581
12-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166510073
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole
CID 126580447
8-[6-(8-dibenzofuran-2-ylpyrido[4,3-b]indol-5-yl)dibenzofuran-4-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58099526
12-[3-[2,6-bis[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 126630911
9-[4-dibenzofuran-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole
CID 163603085
12-(3-dibenzofuran-2-ylphenyl)-[1]benzofuro[3,2-a]carbazole
CID 163673280
12-[3-[6-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]quinazolin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 126631023
6-([1]benzofuro[3,2-c]carbazol-5-yl)-2-phenylxanthen-9-one
CID 146176135
10-phenyl-8-[4-(7-phenyldibenzofuran-3-yl)phenyl]-[1]benzofuro[3,2-b]indole
CID 164827955

Frequently Asked Questions

What is the IUPAC name of 2-[3-(20-oxa-3,7-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one?
The IUPAC name of 2-[3-(20-oxa-3,7-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one (CID 146189951) is 2-[3-(20-oxa-3,7-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one.
What is the SMILES notation for 2-[3-(20-oxa-3,7-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one?
The canonical SMILES for 2-[3-(20-oxa-3,7-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one is O=c1c2ccccc2oc2ccc(-c3cccc(-n4c5ccncc5c5ccc6c7ccccc7oc6c54)c3)cc12.
What is the InChIKey of 2-[3-(20-oxa-3,7-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one?
The InChIKey is QBCLUFQDUUGJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N2O3/c39-35-27-9-2-4-11-32(27)40-33-15-12-22(19-28(33)35)21-6-5-7-23(18-21)38-30-16-17-37-20-29(30)25-13-14-26-24-8-1-3-10-31(24)41-36(26)34(25)38/h1-20H.
What are the key properties of 2-[3-(20-oxa-3,7-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one?
2-[3-(20-oxa-3,7-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one has a molecular weight of 528.57 g/mol, XLogP of 9.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(20-oxa-3,7-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]xanthen-9-one is sourced from PubChem (CID 146189951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).