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

C48H28S — CID 138665918

IUPAC2-[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
SMILESc1ccc2c(c1)sc1ccc(-c3ccc(-c4ccc5c(c4)c4ccccc4c4c6ccccc6c6ccccc6c54)c4ccccc34)cc12
InChIInChI=1S/C48H28S/c1-2-12-34-32(30-22-26-46-44(28-30)38-16-9-10-20-45(38)49-46)25-24-31(33(34)11-1)29-21-23-42-43(27-29)37-15-5-8-19-41(37)47-39-17-6-3-13-35(39)36-14-4-7-18-40(36)48(42)47/h1-28H
InChIKeyJXYZKJWIVOZWBF-UHFFFAOYSA-N
MW636.82 g/mol
LogP14.31
Rot. Bonds2

About 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

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 (PubChem CID 138665918) has the molecular formula C48H28S and a molecular weight of 636.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID138665918
Molecular FormulaC48H28S
Molecular Weight636.82 g/mol
Exact Mass636.19
IUPAC Name2-[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
SMILESc1ccc2c(c1)sc1ccc(-c3ccc(-c4ccc5c(c4)c4ccccc4c4c6ccccc6c6ccccc6c54)c4ccccc34)cc12
InChIInChI=1S/C48H28S/c1-2-12-34-32(30-22-26-46-44(28-30)38-16-9-10-20-45(38)49-46)25-24-31(33(34)11-1)29-21-23-42-43(27-29)37-15-5-8-19-41(37)47-39-17-6-3-13-35(39)36-14-4-7-18-40(36)48(42)47/h1-28H
InChIKeyJXYZKJWIVOZWBF-UHFFFAOYSA-N
XLogP14.31
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 ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-[5-(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;3-[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)phenyl]dibenzothiophene;3-[4-(18-phenyl-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaenyl)phenyl]dibenzothiophene
CID 161422968
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
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-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]dibenzothiophene
CID 59629408
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-triphenylen-2-ylaniline
CID 118214585
2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene
CID 59758526
26-(4-phenanthren-2-ylnaphthalen-1-yl)-13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaene
CID 147403214
2,5-di(dibenzothiophen-2-yl)benzene-1,4-diol
CID 169075776
2-phenyl-8-[7-(8-phenyldibenzothiophen-2-yl)triphenylen-2-yl]dibenzothiophene
CID 144568506
2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene
CID 59758494

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)sc1ccc(-c3ccc(-c4ccc5c(c4)c4ccccc4c4c6ccccc6c6ccccc6c54)c4ccccc34)cc12.
What is the InChIKey of 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?
The InChIKey is JXYZKJWIVOZWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28S/c1-2-12-34-32(30-22-26-46-44(28-30)38-16-9-10-20-45(38)49-46)25-24-31(33(34)11-1)29-21-23-42-43(27-29)37-15-5-8-19-41(37)47-39-17-6-3-13-35(39)36-14-4-7-18-40(36)48(42)47/h1-28H.
What are the key properties of 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?
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 has a molecular weight of 636.82 g/mol, XLogP of 14.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138665918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).