2-(1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaen-18-yl)-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine

C44H23N3OS — CID 154936937

IUPAC2-(1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaen-18-yl)-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)oc1ccc(-c3nc(-c4ccc5c(c4)c4ccc6cccc7c8ccccc8n5c4c67)nc4c3sc3ccccc34)cc12
InChIInChI=1S/C44H23N3OS/c1-4-13-34-27(9-1)29-12-7-8-24-16-19-30-32-23-26(17-20-35(32)47(34)42(30)39(24)29)44-45-40(43-41(46-44)31-11-3-6-15-38(31)49-43)25-18-21-37-33(22-25)28-10-2-5-14-36(28)48-37/h1-23H
InChIKeyVGSDEDNKENRGBX-UHFFFAOYSA-N
MW641.76 g/mol
LogP12.38
Rot. Bonds2

About 2-(1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaen-18-yl)-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine

2-(1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaen-18-yl)-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 154936937) has the molecular formula C44H23N3OS and a molecular weight of 641.76 g/mol. Its IUPAC name is 2-(1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaen-18-yl)-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaen-18-yl)-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID154936937
Molecular FormulaC44H23N3OS
Molecular Weight641.76 g/mol
Exact Mass641.16
IUPAC Name2-(1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaen-18-yl)-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)oc1ccc(-c3nc(-c4ccc5c(c4)c4ccc6cccc7c8ccccc8n5c4c67)nc4c3sc3ccccc34)cc12
InChIInChI=1S/C44H23N3OS/c1-4-13-34-27(9-1)29-12-7-8-24-16-19-30-32-23-26(17-20-35(32)47(34)42(30)39(24)29)44-45-40(43-41(46-44)31-11-3-6-15-38(31)49-43)25-18-21-37-33(22-25)28-10-2-5-14-36(28)48-37/h1-23H
InChIKeyVGSDEDNKENRGBX-UHFFFAOYSA-N
XLogP12.38
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.76
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaen-18-yl)-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978555
2-[6-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-2-yl]-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155789284
4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 142592805
4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 152851071
4-dibenzofuran-2-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142519709
2-benzo[a]carbazol-11-yl-4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 167289432
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;9-[4-phenyl-6-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-1,3,5-triazin-2-yl]carbazole
CID 159968562
4-phenyl-2-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 155050497
2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 149218724
2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 157142217
2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142519706
2-(7-benzo[b]carbazol-5-yldibenzofuran-3-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 149384454

Frequently Asked Questions

What is the IUPAC name of 2-(1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaen-18-yl)-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaen-18-yl)-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 154936937) is 2-(1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaen-18-yl)-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaen-18-yl)-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaen-18-yl)-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2c(c1)oc1ccc(-c3nc(-c4ccc5c(c4)c4ccc6cccc7c8ccccc8n5c4c67)nc4c3sc3ccccc34)cc12.
What is the InChIKey of 2-(1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaen-18-yl)-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is VGSDEDNKENRGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H23N3OS/c1-4-13-34-27(9-1)29-12-7-8-24-16-19-30-32-23-26(17-20-35(32)47(34)42(30)39(24)29)44-45-40(43-41(46-44)31-11-3-6-15-38(31)49-43)25-18-21-37-33(22-25)28-10-2-5-14-36(28)48-37/h1-23H.
What are the key properties of 2-(1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaen-18-yl)-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-(1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaen-18-yl)-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 641.76 g/mol, XLogP of 12.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaen-18-yl)-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 154936937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).