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

C40H24S — CID 59629408

IUPAC2-[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
SMILESc1ccc2c(c1)sc1ccc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)cc12
InChIInChI=1S/C40H24S/c1-2-11-30-28(9-1)29-10-3-5-14-33(29)40-34-15-6-4-12-31(34)35(24-37(30)40)26-19-17-25(18-20-26)27-21-22-39-36(23-27)32-13-7-8-16-38(32)41-39/h1-24H
InChIKeyRZRIXYKYZCNXPM-UHFFFAOYSA-N
MW536.70 g/mol
LogP12.00
Rot. Bonds2

About 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

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 (PubChem CID 59629408) has the molecular formula C40H24S and a molecular weight of 536.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID59629408
Molecular FormulaC40H24S
Molecular Weight536.70 g/mol
Exact Mass536.16
IUPAC Name2-[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
SMILESc1ccc2c(c1)sc1ccc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)cc12
InChIInChI=1S/C40H24S/c1-2-11-30-28(9-1)29-10-3-5-14-33(29)40-34-15-6-4-12-31(34)35(24-37(30)40)26-19-17-25(18-20-26)27-21-22-39-36(23-27)32-13-7-8-16-38(32)41-39/h1-24H
InChIKeyRZRIXYKYZCNXPM-UHFFFAOYSA-N
XLogP12.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.70
LogP ≤ 512.00
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-(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 with MolForge

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Related Compounds

2-(4-dibenzothiophen-2-ylphenyl)-4-[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]-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-[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]-6-phenyl-1,3,5-triazine
CID 158035898
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-[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
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-triphenylen-2-ylaniline
CID 118214585
2-(4-iodophenyl)dibenzothiophene
CID 118465203
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-dibenzothiophen-3-yl-4-[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]-6-phenyl-1,3,5-triazine
CID 137393497
2-phenyl-8-[7-(8-phenyldibenzothiophen-2-yl)triphenylen-2-yl]dibenzothiophene
CID 144568506
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90350992
2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene
CID 139341252
1-(4-triphenylen-2-ylphenyl)dibenzothiophene
CID 118231149

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)sc1ccc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)cc12.
What is the InChIKey of 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?
The InChIKey is RZRIXYKYZCNXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24S/c1-2-11-30-28(9-1)29-10-3-5-14-33(29)40-34-15-6-4-12-31(34)35(24-37(30)40)26-19-17-25(18-20-26)27-21-22-39-36(23-27)32-13-7-8-16-38(32)41-39/h1-24H.
What are the key properties of 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?
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 has a molecular weight of 536.70 g/mol, XLogP of 12.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59629408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).