4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]-2-pyren-1-yldibenzothiophene

C62H38S — CID 90209705

IUPAC4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]-2-pyren-1-yldibenzothiophene
SMILESCc1ccc(-c2c3c(c(-c4ccc(C)cc4)c4ccccc24)-c2ccc(-c4cc(-c5ccc6ccc7cccc8ccc5c6c78)cc5c4sc4ccccc45)c4cccc-3c24)cc1
InChIInChI=1S/C62H38S/c1-35-17-21-39(22-18-35)57-47-12-3-4-13-48(47)58(40-23-19-36(2)20-24-40)61-51-32-31-44(46-14-8-15-50(59(46)51)60(57)61)52-33-42(34-53-45-11-5-6-16-54(45)63-62(52)53)43-29-27-41-26-25-37-9-7-10-38-28-30-49(43)56(41)55(37)38/h3-34H,1-2H3
InChIKeyZBMMZTJIGJVLES-UHFFFAOYSA-N
MW815.05 g/mol
LogP18.19
Rot. Bonds4

About 4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]-2-pyren-1-yldibenzothiophene

4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]-2-pyren-1-yldibenzothiophene (PubChem CID 90209705) has the molecular formula C62H38S and a molecular weight of 815.05 g/mol. Its IUPAC name is 4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]-2-pyren-1-yldibenzothiophene.

Molecular Properties

Compound Name4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]-2-pyren-1-yldibenzothiophene
PubChem CID90209705
Molecular FormulaC62H38S
Molecular Weight815.05 g/mol
Exact Mass814.27
IUPAC Name4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]-2-pyren-1-yldibenzothiophene
SMILESCc1ccc(-c2c3c(c(-c4ccc(C)cc4)c4ccccc24)-c2ccc(-c4cc(-c5ccc6ccc7cccc8ccc5c6c78)cc5c4sc4ccccc45)c4cccc-3c24)cc1
InChIInChI=1S/C62H38S/c1-35-17-21-39(22-18-35)57-47-12-3-4-13-48(47)58(40-23-19-36(2)20-24-40)61-51-32-31-44(46-14-8-15-50(59(46)51)60(57)61)52-33-42(34-53-45-11-5-6-16-54(45)63-62(52)53)43-29-27-41-26-25-37-9-7-10-38-28-30-49(43)56(41)55(37)38/h3-34H,1-2H3
InChIKeyZBMMZTJIGJVLES-UHFFFAOYSA-N
XLogP18.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.05
LogP ≤ 518.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(10-phenylanthracen-9-yl)-4-(7,8,9,10-tetraphenylfluoranthen-3-yl)dibenzothiophene
CID 90209780
2-(10-phenylanthracen-9-yl)-4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene
CID 90209751
4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]naphtho[2,3-b][1]benzothiole
CID 90209709
4-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)-2,8-diphenyldibenzothiophene
CID 90209846
4-(8-dibenzothiophen-4-yl-10-pyren-4-ylanthracen-1-yl)dibenzothiophene
CID 155334507
4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene
CID 176846423
2-(2-methyl-4-pyren-1-ylphenyl)dibenzothiophene
CID 59758502
6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-phenyldibenzothiophene
CID 90209671
2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene
CID 59758494
3-pyren-1-yldibenzothiophene
CID 139479782
3-dibenzothiophen-4-yl-9-(2-pyren-1-ylphenyl)carbazole;3-dibenzothiophen-4-yl-9-(4-pyren-1-ylphenyl)carbazole;3-dibenzothiophen-4-yl-9-[4-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]phenyl]carbazole
CID 157411594
3-dibenzothiophen-4-yl-9-(3-pyren-1-ylphenyl)carbazole
CID 87156414

Frequently Asked Questions

What is the IUPAC name of 4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]-2-pyren-1-yldibenzothiophene?
The IUPAC name of 4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]-2-pyren-1-yldibenzothiophene (CID 90209705) is 4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]-2-pyren-1-yldibenzothiophene.
What is the SMILES notation for 4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]-2-pyren-1-yldibenzothiophene?
The canonical SMILES for 4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]-2-pyren-1-yldibenzothiophene is Cc1ccc(-c2c3c(c(-c4ccc(C)cc4)c4ccccc24)-c2ccc(-c4cc(-c5ccc6ccc7cccc8ccc5c6c78)cc5c4sc4ccccc45)c4cccc-3c24)cc1.
What is the InChIKey of 4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]-2-pyren-1-yldibenzothiophene?
The InChIKey is ZBMMZTJIGJVLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38S/c1-35-17-21-39(22-18-35)57-47-12-3-4-13-48(47)58(40-23-19-36(2)20-24-40)61-51-32-31-44(46-14-8-15-50(59(46)51)60(57)61)52-33-42(34-53-45-11-5-6-16-54(45)63-62(52)53)43-29-27-41-26-25-37-9-7-10-38-28-30-49(43)56(41)55(37)38/h3-34H,1-2H3.
What are the key properties of 4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]-2-pyren-1-yldibenzothiophene?
4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]-2-pyren-1-yldibenzothiophene has a molecular weight of 815.05 g/mol, XLogP of 18.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]-2-pyren-1-yldibenzothiophene is sourced from PubChem (CID 90209705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).