2-(9-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene

C48H28S — CID 134428982

IUPAC2-(9-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene
SMILESc1ccc2c(c1)-c1cc3c4ccccc4c4ccccc4c3cc1-c1ccccc1-c1c(-c3ccc4sc5ccccc5c4c3)cccc1-2
InChIInChI=1S/C48H28S/c1-4-15-34-31(12-1)32-13-2-5-16-35(32)42-28-44-37-18-7-8-20-39(37)48-30(29-24-25-47-45(26-29)38-19-9-10-23-46(38)49-47)21-11-22-40(48)33-14-3-6-17-36(33)43(44)27-41(34)42/h1-28H/b40-33-,43-36-,44-37-,48-39-
InChIKeyCEAKVEMRFCBTAO-AROCKGPWSA-N
MW636.82 g/mol
LogP14.16
Rot. Bonds1

About 2-(9-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene

2-(9-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene (PubChem CID 134428982) has the molecular formula C48H28S and a molecular weight of 636.82 g/mol. Its IUPAC name is 2-(9-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene.

Molecular Properties

Compound Name2-(9-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene
PubChem CID134428982
Molecular FormulaC48H28S
Molecular Weight636.82 g/mol
Exact Mass636.19
IUPAC Name2-(9-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene
SMILESc1ccc2c(c1)-c1cc3c4ccccc4c4ccccc4c3cc1-c1ccccc1-c1c(-c3ccc4sc5ccccc5c4c3)cccc1-2
InChIInChI=1S/C48H28S/c1-4-15-34-31(12-1)32-13-2-5-16-35(32)42-28-44-37-18-7-8-20-39(37)48-30(29-24-25-47-45(26-29)38-19-9-10-23-46(38)49-47)21-11-22-40(48)33-14-3-6-17-36(33)43(44)27-41(34)42/h1-28H/b40-33-,43-36-,44-37-,48-39-
InChIKeyCEAKVEMRFCBTAO-AROCKGPWSA-N
XLogP14.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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_3', 'substructure': 'N/A'}

Analyze 2-(9-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene with MolForge

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Related Compounds

2-(12-dibenzothiophen-2-yl-4-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene
CID 134428991
2-(6-dibenzothiophen-2-yl-10-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2,4,6,8(13),9,11,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene;2-(11-dibenzothiophen-2-yl-6-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2,4,6,8(13),9,11,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene;2-(15-dibenzothiophen-2-yl-6-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene;2-(16-dibenzothiophen-2-yl-3-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2,4,6,8,10,12,14(19),15,17,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene;2-(16-dibenzothiophen-2-yl-4-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2(7),3,5,8,10,12,14(19),15,17,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene;2-(16-dibenzothiophen-2-yl-5-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2(7),3,5,8,10,12,14(19),15,17,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene
CID 158901330
2-(40-tetradecacyclo[42.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.038,43.046,59.047,52.053,58]hexaconta-1(44),2(19),3,5,7,9,11,13,15,17,20(37),21,23,25,27,29,31,33,35,38(43),39,41,45,47,49,51,53,55,57,59-triacontaenyl)dibenzothiophene
CID 134429068
4-(15-dibenzothiophen-4-yl-3-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene
CID 134428975
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
6-(4-tetraphenylen-1-ylphenyl)-[1]benzothiolo[2,3-b]pyridine;6-(4-tetraphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine;2-(4-tetraphenylen-1-ylphenyl)dibenzothiophene;2-(4-tetraphenylen-2-ylphenyl)dibenzothiophene
CID 157325985
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288
2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
CID 118490703
2-[4-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphthalen-1-yl]dibenzothiophene
CID 138665918
2-[10-[3-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 153438373
2,5-di(dibenzothiophen-2-yl)benzene-1,4-diol
CID 169075776
N-(4-dibenzothiophen-2-ylphenyl)-3-phenyl-2-(2-phenylphenyl)-N-[2-(4-phenylphenyl)phenyl]aniline
CID 168790075

Frequently Asked Questions

What is the IUPAC name of 2-(9-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene?
The IUPAC name of 2-(9-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene (CID 134428982) is 2-(9-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene.
What is the SMILES notation for 2-(9-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene?
The canonical SMILES for 2-(9-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene is c1ccc2c(c1)-c1cc3c4ccccc4c4ccccc4c3cc1-c1ccccc1-c1c(-c3ccc4sc5ccccc5c4c3)cccc1-2.
What is the InChIKey of 2-(9-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene?
The InChIKey is CEAKVEMRFCBTAO-AROCKGPWSA-N. The full InChI is InChI=1S/C48H28S/c1-4-15-34-31(12-1)32-13-2-5-16-35(32)42-28-44-37-18-7-8-20-39(37)48-30(29-24-25-47-45(26-29)38-19-9-10-23-46(38)49-47)21-11-22-40(48)33-14-3-6-17-36(33)43(44)27-41(34)42/h1-28H/b40-33-,43-36-,44-37-,48-39-.
What are the key properties of 2-(9-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene?
2-(9-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene has a molecular weight of 636.82 g/mol, XLogP of 14.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene is sourced from PubChem (CID 134428982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).