2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene

C54H32S2 — CID 118490703

IUPAC2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
SMILESc1cc(-c2ccc3sc4ccccc4c3c2)cc(-c2ccc3c4ccc(-c5cccc(-c6ccc7sc8ccccc8c7c6)c5)cc4c4ccccc4c3c2)c1
InChIInChI=1S/C54H32S2/c1-2-14-42-41(13-1)47-29-37(33-9-7-11-35(27-33)39-21-25-53-49(31-39)45-15-3-5-17-51(45)55-53)19-23-43(47)44-24-20-38(30-48(42)44)34-10-8-12-36(28-34)40-22-26-54-50(32-40)46-16-4-6-18-52(46)56-54/h1-32H
InChIKeyUYLZWNRSFQFBKW-UHFFFAOYSA-N
MW744.98 g/mol
LogP16.55
Rot. Bonds4

About 2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene

2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene (PubChem CID 118490703) has the molecular formula C54H32S2 and a molecular weight of 744.98 g/mol. Its IUPAC name is 2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene.

Molecular Properties

Compound Name2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
PubChem CID118490703
Molecular FormulaC54H32S2
Molecular Weight744.98 g/mol
Exact Mass744.19
IUPAC Name2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
SMILESc1cc(-c2ccc3sc4ccccc4c3c2)cc(-c2ccc3c4ccc(-c5cccc(-c6ccc7sc8ccccc8c7c6)c5)cc4c4ccccc4c3c2)c1
InChIInChI=1S/C54H32S2/c1-2-14-42-41(13-1)47-29-37(33-9-7-11-35(27-33)39-21-25-53-49(31-39)45-15-3-5-17-51(45)55-53)19-23-43(47)44-24-20-38(30-48(42)44)34-10-8-12-36(28-34)40-22-26-54-50(32-40)46-16-4-6-18-52(46)56-54/h1-32H
InChIKeyUYLZWNRSFQFBKW-UHFFFAOYSA-N
XLogP16.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.98
LogP ≤ 516.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288
2-phenyl-8-[7-(8-phenyldibenzothiophen-2-yl)triphenylen-2-yl]dibenzothiophene
CID 144568506
20-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 155006729
10-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 88858573
2-[10-[3-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 153438373
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-triphenylen-2-ylaniline
CID 118214585
2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene
CID 59745938
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
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118640902
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261318
2,4-bis(3-dibenzothiophen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 163871396

Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene?
The IUPAC name of 2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene (CID 118490703) is 2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene.
What is the SMILES notation for 2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene?
The canonical SMILES for 2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene is c1cc(-c2ccc3sc4ccccc4c3c2)cc(-c2ccc3c4ccc(-c5cccc(-c6ccc7sc8ccccc8c7c6)c5)cc4c4ccccc4c3c2)c1.
What is the InChIKey of 2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene?
The InChIKey is UYLZWNRSFQFBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32S2/c1-2-14-42-41(13-1)47-29-37(33-9-7-11-35(27-33)39-21-25-53-49(31-39)45-15-3-5-17-51(45)55-53)19-23-43(47)44-24-20-38(30-48(42)44)34-10-8-12-36(28-34)40-22-26-54-50(32-40)46-16-4-6-18-52(46)56-54/h1-32H.
What are the key properties of 2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene?
2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene has a molecular weight of 744.98 g/mol, XLogP of 16.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene is sourced from PubChem (CID 118490703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).