2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]xanthen-9-one

C43H25NO2S — CID 177106384

IUPAC2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]xanthen-9-one
SMILESO=c1c2ccccc2oc2ccc(-c3cccc(-c4cccc(-c5ccc6c(c5)c5cccc7c5n6-c5ccccc5S7)c4)c3)cc12
InChIInChI=1S/C43H25NO2S/c45-43-33-12-1-3-15-38(33)46-39-21-19-31(25-35(39)43)29-11-6-9-27(23-29)26-8-5-10-28(22-26)30-18-20-36-34(24-30)32-13-7-17-41-42(32)44(36)37-14-2-4-16-40(37)47-41/h1-25H
InChIKeyZLEIHBBIQLKJOJ-UHFFFAOYSA-N
MW619.75 g/mol
LogP11.51
Rot. Bonds3

About 2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]xanthen-9-one

2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]xanthen-9-one (PubChem CID 177106384) has the molecular formula C43H25NO2S and a molecular weight of 619.75 g/mol. Its IUPAC name is 2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]xanthen-9-one.

Molecular Properties

Compound Name2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]xanthen-9-one
PubChem CID177106384
Molecular FormulaC43H25NO2S
Molecular Weight619.75 g/mol
Exact Mass619.16
IUPAC Name2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]xanthen-9-one
SMILESO=c1c2ccccc2oc2ccc(-c3cccc(-c4cccc(-c5ccc6c(c5)c5cccc7c5n6-c5ccccc5S7)c4)c3)cc12
InChIInChI=1S/C43H25NO2S/c45-43-33-12-1-3-15-38(33)46-39-21-19-31(25-35(39)43)29-11-6-9-27(23-29)26-8-5-10-28(22-26)30-18-20-36-34(24-30)32-13-7-17-41-42(32)44(36)37-14-2-4-16-40(37)47-41/h1-25H
InChIKeyZLEIHBBIQLKJOJ-UHFFFAOYSA-N
XLogP11.51
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.75
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]xanthen-9-one with MolForge

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Related Compounds

21-(3-dibenzofuran-2-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627698
2-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenyl]xanthen-9-one
CID 176758561
2-phenothiazin-10-ylxanthen-9-one
CID 130397701
17-fluoro-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-one
CID 163361949
17-[4-dibenzofuran-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene
CID 176627400
2-[4-(1,8-dimethylcarbazol-9-yl)phenyl]xanthen-9-one
CID 165377162
4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 164795212
2-[4-(1,8-diphenylcarbazol-9-yl)phenyl]xanthen-9-one
CID 165377181
3-(9-dibenzofuran-2-ylcarbazol-3-yl)-10-(3-phenylphenyl)phenothiazine
CID 134475884
2-(8-phenoxazin-10-yl-10-phenylphenothiazin-3-yl)xanthen-9-one
CID 142288504
4-(3,6-dipyridin-4-ylcarbazol-9-yl)chromeno[3,2-b]xanthene-12,14-dione
CID 164765230
3,6-di(dibenzofuran-2-yl)-9-[4-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 118488387

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]xanthen-9-one?
The IUPAC name of 2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]xanthen-9-one (CID 177106384) is 2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]xanthen-9-one.
What is the SMILES notation for 2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]xanthen-9-one?
The canonical SMILES for 2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]xanthen-9-one is O=c1c2ccccc2oc2ccc(-c3cccc(-c4cccc(-c5ccc6c(c5)c5cccc7c5n6-c5ccccc5S7)c4)c3)cc12.
What is the InChIKey of 2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]xanthen-9-one?
The InChIKey is ZLEIHBBIQLKJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25NO2S/c45-43-33-12-1-3-15-38(33)46-39-21-19-31(25-35(39)43)29-11-6-9-27(23-29)26-8-5-10-28(22-26)30-18-20-36-34(24-30)32-13-7-17-41-42(32)44(36)37-14-2-4-16-40(37)47-41/h1-25H.
What are the key properties of 2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]xanthen-9-one?
2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]xanthen-9-one has a molecular weight of 619.75 g/mol, XLogP of 11.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]xanthen-9-one is sourced from PubChem (CID 177106384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).