2-[3-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-6-phenylxanthen-9-one

C45H27NO2 — CID 146175877

IUPAC2-[3-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-6-phenylxanthen-9-one
SMILESO=c1c2ccc(-c3ccccc3)cc2oc2ccc(-c3cccc(-n4c5c6ccccc6ccc5c5ccc6ccccc6c54)c3)cc12
InChIInChI=1S/C45H27NO2/c47-45-39-23-19-33(28-9-2-1-3-10-28)27-42(39)48-41-24-20-32(26-40(41)45)31-13-8-14-34(25-31)46-43-35-15-6-4-11-29(35)17-21-37(43)38-22-18-30-12-5-7-16-36(30)44(38)46/h1-27H
InChIKeyCFYRLFXYHUZELW-UHFFFAOYSA-N
MW613.72 g/mol
LogP11.68
Rot. Bonds3

About 2-[3-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-6-phenylxanthen-9-one

2-[3-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-6-phenylxanthen-9-one (PubChem CID 146175877) has the molecular formula C45H27NO2 and a molecular weight of 613.72 g/mol. Its IUPAC name is 2-[3-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-6-phenylxanthen-9-one.

Molecular Properties

Compound Name2-[3-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-6-phenylxanthen-9-one
PubChem CID146175877
Molecular FormulaC45H27NO2
Molecular Weight613.72 g/mol
Exact Mass613.20
IUPAC Name2-[3-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-6-phenylxanthen-9-one
SMILESO=c1c2ccc(-c3ccccc3)cc2oc2ccc(-c3cccc(-n4c5c6ccccc6ccc5c5ccc6ccccc6c54)c3)cc12
InChIInChI=1S/C45H27NO2/c47-45-39-23-19-33(28-9-2-1-3-10-28)27-42(39)48-41-24-20-32(26-40(41)45)31-13-8-14-34(25-31)46-43-35-15-6-4-11-29(35)17-21-37(43)38-22-18-30-12-5-7-16-36(30)44(38)46/h1-27H
InChIKeyCFYRLFXYHUZELW-UHFFFAOYSA-N
XLogP11.68
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-6-phenylxanthen-9-one with MolForge

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Related Compounds

2-[3-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-7-phenylxanthen-9-one
CID 146175878
3-[3-(1,8-dimethylcarbazol-9-yl)phenyl]xanthen-9-one
CID 165377193
2-[4-(1,8-diphenylcarbazol-9-yl)phenyl]xanthen-9-one
CID 165377181
13-(3-dibenzofuran-2-ylphenyl)-17-phenyl-15-oxa-13,17-diazaheptacyclo[14.11.0.02,14.03,12.06,11.018,27.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,18(27),19,21,23,25-dodecaene
CID 155282102
6-phenyl-2-(5-phenylindolo[3,2-c]carbazol-12-yl)xanthen-9-one
CID 146175933
6-[4-(1,8-dimethylcarbazol-9-yl)phenyl]-2,3-diphenylxanthen-9-one
CID 165377171
8-(9-dibenzofuran-3-yl-7-phenylcarbazol-3-yl)-11-phenylbenzo[a]carbazole
CID 167243823
2-[4-(1,8-dimethylcarbazol-9-yl)phenyl]xanthen-9-one
CID 165377162
8-(9-dibenzofuran-3-ylcarbazol-3-yl)-11-(4-phenylphenyl)benzo[a]carbazole
CID 167243435
N-(4-dibenzofuran-3-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 168781725
11-dibenzofuran-4-yl-8-[9-(3-phenylphenyl)carbazol-3-yl]benzo[a]carbazole
CID 167243675
9-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-naphtho[2,1-b][1]benzofuran-9-yl-6-phenylcarbazole
CID 142570054

Frequently Asked Questions

What is the IUPAC name of 2-[3-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-6-phenylxanthen-9-one?
The IUPAC name of 2-[3-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-6-phenylxanthen-9-one (CID 146175877) is 2-[3-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-6-phenylxanthen-9-one.
What is the SMILES notation for 2-[3-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-6-phenylxanthen-9-one?
The canonical SMILES for 2-[3-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-6-phenylxanthen-9-one is O=c1c2ccc(-c3ccccc3)cc2oc2ccc(-c3cccc(-n4c5c6ccccc6ccc5c5ccc6ccccc6c54)c3)cc12.
What is the InChIKey of 2-[3-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-6-phenylxanthen-9-one?
The InChIKey is CFYRLFXYHUZELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27NO2/c47-45-39-23-19-33(28-9-2-1-3-10-28)27-42(39)48-41-24-20-32(26-40(41)45)31-13-8-14-34(25-31)46-43-35-15-6-4-11-29(35)17-21-37(43)38-22-18-30-12-5-7-16-36(30)44(38)46/h1-27H.
What are the key properties of 2-[3-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-6-phenylxanthen-9-one?
2-[3-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-6-phenylxanthen-9-one has a molecular weight of 613.72 g/mol, XLogP of 11.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-6-phenylxanthen-9-one is sourced from PubChem (CID 146175877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).