20-(10-phenylanthracen-9-yl)-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene

C42H24S — CID 158596469

IUPAC20-(10-phenylanthracen-9-yl)-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene
SMILESc1ccc(-c2c3ccccc3c(-c3cc4cccc5c4c4c3sc3cccc(c34)-c3ccccc3-5)c3ccccc23)cc1
InChIInChI=1S/C42H24S/c1-2-12-25(13-3-1)37-31-17-6-8-19-33(31)39(34-20-9-7-18-32(34)37)35-24-26-14-10-21-29-27-15-4-5-16-28(27)30-22-11-23-36-40(30)41(38(26)29)42(35)43-36/h1-24H
InChIKeyNQTJVFKLTIQIAQ-UHFFFAOYSA-N
MW560.72 g/mol
LogP12.50
Rot. Bonds2

About 20-(10-phenylanthracen-9-yl)-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene

20-(10-phenylanthracen-9-yl)-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene (PubChem CID 158596469) has the molecular formula C42H24S and a molecular weight of 560.72 g/mol. Its IUPAC name is 20-(10-phenylanthracen-9-yl)-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene.

Molecular Properties

Compound Name20-(10-phenylanthracen-9-yl)-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene
PubChem CID158596469
Molecular FormulaC42H24S
Molecular Weight560.72 g/mol
Exact Mass560.16
IUPAC Name20-(10-phenylanthracen-9-yl)-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene
SMILESc1ccc(-c2c3ccccc3c(-c3cc4cccc5c4c4c3sc3cccc(c34)-c3ccccc3-5)c3ccccc23)cc1
InChIInChI=1S/C42H24S/c1-2-12-25(13-3-1)37-31-17-6-8-19-33(31)39(34-20-9-7-18-32(34)37)35-24-26-14-10-21-29-27-15-4-5-16-28(27)30-22-11-23-36-40(30)41(38(26)29)42(35)43-36/h1-24H
InChIKeyNQTJVFKLTIQIAQ-UHFFFAOYSA-N
XLogP12.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 20-(10-phenylanthracen-9-yl)-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene with MolForge

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Related Compounds

6-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 177264953
1-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzothiophene
CID 166706115
12,16-bis(10-phenylanthracen-9-yl)-10,18-dithiaheptacyclo[15.11.0.02,14.03,11.04,9.019,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,19,21,23,25,27-tridecaene
CID 164817996
7-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole
CID 164972797
7-[10-[4-(2-phenanthren-9-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole
CID 174273378
11-[10-(3,5-diphenylphenyl)anthracen-9-yl]-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene
CID 147493921
4-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 122426044
7-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole
CID 164972796
2-naphthalen-2-yl-5-(10-naphthalen-2-ylanthracen-9-yl)-1-phenyl-[1]benzothiolo[3,2-e][1]benzothiole
CID 176745912
8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole
CID 122426590
11-[4-(4-phenylphenyl)phenyl]-9-thiahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene
CID 164845605
1-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 176777531

Frequently Asked Questions

What is the IUPAC name of 20-(10-phenylanthracen-9-yl)-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene?
The IUPAC name of 20-(10-phenylanthracen-9-yl)-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene (CID 158596469) is 20-(10-phenylanthracen-9-yl)-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene.
What is the SMILES notation for 20-(10-phenylanthracen-9-yl)-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene?
The canonical SMILES for 20-(10-phenylanthracen-9-yl)-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene is c1ccc(-c2c3ccccc3c(-c3cc4cccc5c4c4c3sc3cccc(c34)-c3ccccc3-5)c3ccccc23)cc1.
What is the InChIKey of 20-(10-phenylanthracen-9-yl)-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene?
The InChIKey is NQTJVFKLTIQIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24S/c1-2-12-25(13-3-1)37-31-17-6-8-19-33(31)39(34-20-9-7-18-32(34)37)35-24-26-14-10-21-29-27-15-4-5-16-28(27)30-22-11-23-36-40(30)41(38(26)29)42(35)43-36/h1-24H.
What are the key properties of 20-(10-phenylanthracen-9-yl)-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene?
20-(10-phenylanthracen-9-yl)-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene has a molecular weight of 560.72 g/mol, XLogP of 12.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(10-phenylanthracen-9-yl)-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene is sourced from PubChem (CID 158596469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).