2-(4-tert-butylphenyl)-8-[6-(3-phenylphenyl)-9,10-di(propan-2-yl)anthracen-2-yl]dibenzothiophene

C54H48S — CID 90262346

IUPAC2-(4-tert-butylphenyl)-8-[6-(3-phenylphenyl)-9,10-di(propan-2-yl)anthracen-2-yl]dibenzothiophene
SMILESCC(C)c1c2ccc(-c3ccc4sc5ccc(-c6ccc(C(C)(C)C)cc6)cc5c4c3)cc2c(C(C)C)c2ccc(-c3cccc(-c4ccccc4)c3)cc12
InChIInChI=1S/C54H48S/c1-33(2)52-45-25-19-41(42-21-27-51-47(30-42)46-29-39(20-26-50(46)55-51)36-16-22-43(23-17-36)54(5,6)7)32-49(45)53(34(3)4)44-24-18-40(31-48(44)52)38-15-11-14-37(28-38)35-12-9-8-10-13-35/h8-34H,1-7H3
InChIKeyILWWRBHMMJYIIC-UHFFFAOYSA-N
MW729.05 g/mol
LogP16.57
Rot. Bonds6

About 2-(4-tert-butylphenyl)-8-[6-(3-phenylphenyl)-9,10-di(propan-2-yl)anthracen-2-yl]dibenzothiophene

2-(4-tert-butylphenyl)-8-[6-(3-phenylphenyl)-9,10-di(propan-2-yl)anthracen-2-yl]dibenzothiophene (PubChem CID 90262346) has the molecular formula C54H48S and a molecular weight of 729.05 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-8-[6-(3-phenylphenyl)-9,10-di(propan-2-yl)anthracen-2-yl]dibenzothiophene.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-8-[6-(3-phenylphenyl)-9,10-di(propan-2-yl)anthracen-2-yl]dibenzothiophene
PubChem CID90262346
Molecular FormulaC54H48S
Molecular Weight729.05 g/mol
Exact Mass728.35
IUPAC Name2-(4-tert-butylphenyl)-8-[6-(3-phenylphenyl)-9,10-di(propan-2-yl)anthracen-2-yl]dibenzothiophene
SMILESCC(C)c1c2ccc(-c3ccc4sc5ccc(-c6ccc(C(C)(C)C)cc6)cc5c4c3)cc2c(C(C)C)c2ccc(-c3cccc(-c4ccccc4)c3)cc12
InChIInChI=1S/C54H48S/c1-33(2)52-45-25-19-41(42-21-27-51-47(30-42)46-29-39(20-26-50(46)55-51)36-16-22-43(23-17-36)54(5,6)7)32-49(45)53(34(3)4)44-24-18-40(31-48(44)52)38-15-11-14-37(28-38)35-12-9-8-10-13-35/h8-34H,1-7H3
InChIKeyILWWRBHMMJYIIC-UHFFFAOYSA-N
XLogP16.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.05
LogP ≤ 516.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[10-(4-tert-butylphenyl)-9-phenylanthracen-2-yl]phenyl]dibenzothiophene;2-[3-[10-(4-methylphenyl)-9-phenylanthracen-2-yl]phenyl]dibenzothiophene;2-[3-[10-phenyl-9-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 160759480
2-(4-tert-butylphenyl)-8-[9,10-ditert-butyl-6-[2,4,5-tri(propan-2-yl)phenyl]anthracen-2-yl]dibenzofuran;2-(4-tert-butylphenyl)-8-[9,10-dimethyl-6-(3-phenylphenyl)anthracen-2-yl]dibenzothiophene;2-(4-tert-butylphenyl)-8-[9,10-dimethyl-6-[2,4,6-tri(propan-2-yl)phenyl]anthracen-2-yl]dibenzofuran;2-(4-tert-butylphenyl)-8-[9,10-di(propan-2-yl)-6-[2,4,6-tri(propan-2-yl)phenyl]anthracen-2-yl]dibenzofuran;2-(4-tert-butylphenyl)-8-[6-(3-phenylphenyl)anthracen-2-yl]dibenzothiophene
CID 160962640
3-tert-butyl-7-phenyldibenzothiophene
CID 138708120
2-phenyl-8-[7-(8-phenyldibenzothiophen-2-yl)triphenylen-2-yl]dibenzothiophene
CID 144568506
10-[3-(8-tert-butyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858588
2-[4-[3-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 171056615
tert-butylbenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-(4-phenylphenyl)benzene;1-tert-butyl-4-(3-phenylphenyl)benzene;1-tert-butyl-4-(4-phenylphenyl)benzene;1,4-ditert-butylbenzene
CID 162095144
2,8-bis(3-naphthalen-2-yl-5-phenylphenyl)dibenzothiophene
CID 58971382
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
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-bis[4-(4-tert-butylphenyl)phenyl]-9,10-diphenylanthracene
CID 59745944

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-8-[6-(3-phenylphenyl)-9,10-di(propan-2-yl)anthracen-2-yl]dibenzothiophene?
The IUPAC name of 2-(4-tert-butylphenyl)-8-[6-(3-phenylphenyl)-9,10-di(propan-2-yl)anthracen-2-yl]dibenzothiophene (CID 90262346) is 2-(4-tert-butylphenyl)-8-[6-(3-phenylphenyl)-9,10-di(propan-2-yl)anthracen-2-yl]dibenzothiophene.
What is the SMILES notation for 2-(4-tert-butylphenyl)-8-[6-(3-phenylphenyl)-9,10-di(propan-2-yl)anthracen-2-yl]dibenzothiophene?
The canonical SMILES for 2-(4-tert-butylphenyl)-8-[6-(3-phenylphenyl)-9,10-di(propan-2-yl)anthracen-2-yl]dibenzothiophene is CC(C)c1c2ccc(-c3ccc4sc5ccc(-c6ccc(C(C)(C)C)cc6)cc5c4c3)cc2c(C(C)C)c2ccc(-c3cccc(-c4ccccc4)c3)cc12.
What is the InChIKey of 2-(4-tert-butylphenyl)-8-[6-(3-phenylphenyl)-9,10-di(propan-2-yl)anthracen-2-yl]dibenzothiophene?
The InChIKey is ILWWRBHMMJYIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48S/c1-33(2)52-45-25-19-41(42-21-27-51-47(30-42)46-29-39(20-26-50(46)55-51)36-16-22-43(23-17-36)54(5,6)7)32-49(45)53(34(3)4)44-24-18-40(31-48(44)52)38-15-11-14-37(28-38)35-12-9-8-10-13-35/h8-34H,1-7H3.
What are the key properties of 2-(4-tert-butylphenyl)-8-[6-(3-phenylphenyl)-9,10-di(propan-2-yl)anthracen-2-yl]dibenzothiophene?
2-(4-tert-butylphenyl)-8-[6-(3-phenylphenyl)-9,10-di(propan-2-yl)anthracen-2-yl]dibenzothiophene has a molecular weight of 729.05 g/mol, XLogP of 16.57, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-8-[6-(3-phenylphenyl)-9,10-di(propan-2-yl)anthracen-2-yl]dibenzothiophene is sourced from PubChem (CID 90262346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).