4-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzothiophene

C48H28S — CID 155475534

IUPAC4-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzothiophene
SMILESc1ccc2c(c1)-c1ccccc1-c1ccc(-c3c4ccccc4c(-c4cccc5c4sc4ccccc45)c4ccccc34)c3cccc-2c13
InChIInChI=1S/C48H28S/c1-3-15-31-29(13-1)30-14-2-4-16-32(30)40-27-28-41(39-23-11-22-34(31)45(39)40)46-35-18-5-7-20-37(35)47(38-21-8-6-19-36(38)46)43-25-12-24-42-33-17-9-10-26-44(33)49-48(42)43/h1-28H
InChIKeyZDFRCPSEWBRAPD-UHFFFAOYSA-N
MW636.82 g/mol
LogP14.16
Rot. Bonds2

About 4-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzothiophene

4-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzothiophene (PubChem CID 155475534) has the molecular formula C48H28S and a molecular weight of 636.82 g/mol. Its IUPAC name is 4-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzothiophene.

Molecular Properties

Compound Name4-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzothiophene
PubChem CID155475534
Molecular FormulaC48H28S
Molecular Weight636.82 g/mol
Exact Mass636.19
IUPAC Name4-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzothiophene
SMILESc1ccc2c(c1)-c1ccccc1-c1ccc(-c3c4ccccc4c(-c4cccc5c4sc4ccccc45)c4ccccc34)c3cccc-2c13
InChIInChI=1S/C48H28S/c1-3-15-31-29(13-1)30-14-2-4-16-32(30)40-27-28-41(39-23-11-22-34(31)45(39)40)46-35-18-5-7-20-37(35)47(38-21-8-6-19-36(38)46)43-25-12-24-42-33-17-9-10-26-44(33)49-48(42)43/h1-28H
InChIKeyZDFRCPSEWBRAPD-UHFFFAOYSA-N
XLogP14.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.82
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzothiophene with MolForge

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Related Compounds

4-(9,10-diphenylanthracen-1-yl)dibenzothiophene
CID 58323324
4-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 174273580
4-(10-dibenzothiophen-4-yl-2-phenylanthracen-9-yl)dibenzothiophene
CID 58323249
4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene
CID 90209868
12-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 177297894
1-chloro-4-(2-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 176824680
4-[10-naphthalen-1-yl-9-(3-phenylphenyl)anthracen-1-yl]dibenzothiophene
CID 58323031
9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 130186377
6-[10-(2-dibenzothiophen-4-ylphenyl)anthracen-9-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 163948845
7-dibenzothiophen-4-yl-1-fluoranthen-3-yldibenzofuran
CID 129100766
4-(8-dibenzothiophen-4-yl-10-pyren-4-ylanthracen-1-yl)dibenzothiophene
CID 155334507
2-dibenzothiophen-4-yl-4-phenyl-6-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]-1,3,5-triazine
CID 139441835

Frequently Asked Questions

What is the IUPAC name of 4-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzothiophene?
The IUPAC name of 4-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzothiophene (CID 155475534) is 4-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzothiophene.
What is the SMILES notation for 4-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzothiophene?
The canonical SMILES for 4-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzothiophene is c1ccc2c(c1)-c1ccccc1-c1ccc(-c3c4ccccc4c(-c4cccc5c4sc4ccccc45)c4ccccc34)c3cccc-2c13.
What is the InChIKey of 4-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzothiophene?
The InChIKey is ZDFRCPSEWBRAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28S/c1-3-15-31-29(13-1)30-14-2-4-16-32(30)40-27-28-41(39-23-11-22-34(31)45(39)40)46-35-18-5-7-20-37(35)47(38-21-8-6-19-36(38)46)43-25-12-24-42-33-17-9-10-26-44(33)49-48(42)43/h1-28H.
What are the key properties of 4-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzothiophene?
4-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzothiophene has a molecular weight of 636.82 g/mol, XLogP of 14.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzothiophene is sourced from PubChem (CID 155475534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).