18-(10-phenylanthracen-9-yl)-22-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene

C42H24OS — CID 130190380

IUPAC18-(10-phenylanthracen-9-yl)-22-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
SMILESc1ccc(-c2c3ccccc3c(-c3ccc4oc5cc6c(cc5c4c3)sc3ccc4ccccc4c36)c3ccccc23)cc1
InChIInChI=1S/C42H24OS/c1-2-11-26(12-3-1)40-29-14-6-8-16-31(29)41(32-17-9-7-15-30(32)40)27-18-20-36-33(22-27)34-24-39-35(23-37(34)43-36)42-28-13-5-4-10-25(28)19-21-38(42)44-39/h1-24H
InChIKeyIRMBRPXMNSDXHH-UHFFFAOYSA-N
MW576.72 g/mol
LogP12.75
Rot. Bonds2

About 18-(10-phenylanthracen-9-yl)-22-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene

18-(10-phenylanthracen-9-yl)-22-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene (PubChem CID 130190380) has the molecular formula C42H24OS and a molecular weight of 576.72 g/mol. Its IUPAC name is 18-(10-phenylanthracen-9-yl)-22-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene.

Molecular Properties

Compound Name18-(10-phenylanthracen-9-yl)-22-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
PubChem CID130190380
Molecular FormulaC42H24OS
Molecular Weight576.72 g/mol
Exact Mass576.15
IUPAC Name18-(10-phenylanthracen-9-yl)-22-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
SMILESc1ccc(-c2c3ccccc3c(-c3ccc4oc5cc6c(cc5c4c3)sc3ccc4ccccc4c36)c3ccccc23)cc1
InChIInChI=1S/C42H24OS/c1-2-11-26(12-3-1)40-29-14-6-8-16-31(29)41(32-17-9-7-15-30(32)40)27-18-20-36-33(22-27)34-24-39-35(23-37(34)43-36)42-28-13-5-4-10-25(28)19-21-38(42)44-39/h1-24H
InChIKeyIRMBRPXMNSDXHH-UHFFFAOYSA-N
XLogP12.75
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.72
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 18-(10-phenylanthracen-9-yl)-22-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene 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

20-[4-(10-phenylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
CID 130190509
20-(10-naphthalen-1-ylanthracen-9-yl)-16-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
CID 130190396
3-(10-naphtho[2,1-b][1]benzothiol-10-ylanthracen-9-yl)dibenzofuran
CID 122425780
18-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-22-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 163937512
10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole
CID 122426548
9-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[2,1-b][1]benzofuran
CID 122425921
18-anthracen-9-yl-22-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 130212682
19-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene
CID 130190851
2-[10-(9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)anthracen-9-yl]dibenzofuran
CID 163780356
6-(10-naphthalen-1-ylanthracen-9-yl)-1,2-diphenyl-[1]benzothiolo[5,6-b][1]benzofuran
CID 176743908
18-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
CID 130190577
9-[10-(2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiol-8-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 174266357

Frequently Asked Questions

What is the IUPAC name of 18-(10-phenylanthracen-9-yl)-22-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene?
The IUPAC name of 18-(10-phenylanthracen-9-yl)-22-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene (CID 130190380) is 18-(10-phenylanthracen-9-yl)-22-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene.
What is the SMILES notation for 18-(10-phenylanthracen-9-yl)-22-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene?
The canonical SMILES for 18-(10-phenylanthracen-9-yl)-22-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene is c1ccc(-c2c3ccccc3c(-c3ccc4oc5cc6c(cc5c4c3)sc3ccc4ccccc4c36)c3ccccc23)cc1.
What is the InChIKey of 18-(10-phenylanthracen-9-yl)-22-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene?
The InChIKey is IRMBRPXMNSDXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24OS/c1-2-11-26(12-3-1)40-29-14-6-8-16-31(29)41(32-17-9-7-15-30(32)40)27-18-20-36-33(22-27)34-24-39-35(23-37(34)43-36)42-28-13-5-4-10-25(28)19-21-38(42)44-39/h1-24H.
What are the key properties of 18-(10-phenylanthracen-9-yl)-22-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene?
18-(10-phenylanthracen-9-yl)-22-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene has a molecular weight of 576.72 g/mol, XLogP of 12.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(10-phenylanthracen-9-yl)-22-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene is sourced from PubChem (CID 130190380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).