22-phenyl-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene

C26H15NS — CID 130342497

IUPAC22-phenyl-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene
SMILESc1ccc(-n2c3cccc4ccc5cc6sc7ccccc7c6c2c5c43)cc1
InChIInChI=1S/C26H15NS/c1-2-8-18(9-3-1)27-20-11-6-7-16-13-14-17-15-22-25(26(27)24(17)23(16)20)19-10-4-5-12-21(19)28-22/h1-15H
InChIKeyZUQVGZJMJAWCDR-UHFFFAOYSA-N
MW373.48 g/mol
LogP7.74
Rot. Bonds1

About 22-phenyl-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene

22-phenyl-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene (PubChem CID 130342497) has the molecular formula C26H15NS and a molecular weight of 373.48 g/mol. Its IUPAC name is 22-phenyl-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene.

Molecular Properties

Compound Name22-phenyl-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene
PubChem CID130342497
Molecular FormulaC26H15NS
Molecular Weight373.48 g/mol
Exact Mass373.09
IUPAC Name22-phenyl-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene
SMILESc1ccc(-n2c3cccc4ccc5cc6sc7ccccc7c6c2c5c43)cc1
InChIInChI=1S/C26H15NS/c1-2-8-18(9-3-1)27-20-11-6-7-16-13-14-17-15-22-25(26(27)24(17)23(16)20)19-10-4-5-12-21(19)28-22/h1-15H
InChIKeyZUQVGZJMJAWCDR-UHFFFAOYSA-N
XLogP7.74
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.48
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 22-phenyl-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene 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

22-(1-phenylbenzo[f]quinazolin-3-yl)-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene
CID 130342499
14,22-diphenyl-9-thia-14,22-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene
CID 118203573
1-dibenzothiophen-1-yl-9-phenylcarbazole
CID 137466628
23-dibenzothiophen-1-yl-12-phenyl-12,23-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 122465477
18-phenyl-29-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-18,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3,5,7,11,13,15,17(25),19,21,23,26-tridecaene
CID 130381992
9-dibenzothiophen-1-yl-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 122465493
12-phenyl-7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole
CID 134530318
12-phenyl-7-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 134530331
22-triphenylen-2-yl-6-thia-22-azahexacyclo[15.4.1.05,21.07,20.010,19.013,18]docosa-1(21),2,4,7(20),8,10(19),11,13(18),14,16-decaene
CID 135130613
12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192716
9-(2-dibenzothiophen-1-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164827905
25-(3-carbazol-9-ylphenyl)-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene
CID 142289589

Frequently Asked Questions

What is the IUPAC name of 22-phenyl-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene?
The IUPAC name of 22-phenyl-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene (CID 130342497) is 22-phenyl-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene.
What is the SMILES notation for 22-phenyl-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene?
The canonical SMILES for 22-phenyl-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene is c1ccc(-n2c3cccc4ccc5cc6sc7ccccc7c6c2c5c43)cc1.
What is the InChIKey of 22-phenyl-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene?
The InChIKey is ZUQVGZJMJAWCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15NS/c1-2-8-18(9-3-1)27-20-11-6-7-16-13-14-17-15-22-25(26(27)24(17)23(16)20)19-10-4-5-12-21(19)28-22/h1-15H.
What are the key properties of 22-phenyl-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene?
22-phenyl-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene has a molecular weight of 373.48 g/mol, XLogP of 7.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 22-phenyl-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene is sourced from PubChem (CID 130342497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).