2-tert-butyl-6-(4-methoxyphenyl)-9,10-bis(4-phenylphenyl)anthracene

C49H40O — CID 59002256

IUPAC2-tert-butyl-6-(4-methoxyphenyl)-9,10-bis(4-phenylphenyl)anthracene
SMILESCOc1ccc(-c2ccc3c(-c4ccc(-c5ccccc5)cc4)c4cc(C(C)(C)C)ccc4c(-c4ccc(-c5ccccc5)cc4)c3c2)cc1
InChIInChI=1S/C49H40O/c1-49(2,3)41-26-30-44-46(32-41)48(39-21-17-36(18-22-39)34-13-9-6-10-14-34)43-29-25-40(37-23-27-42(50-4)28-24-37)31-45(43)47(44)38-19-15-35(16-20-38)33-11-7-5-8-12-33/h5-32H,1-4H3
InChIKeyNIUZOOBGJMNJQB-UHFFFAOYSA-N
MW644.86 g/mol
LogP13.63
Rot. Bonds6

About 2-tert-butyl-6-(4-methoxyphenyl)-9,10-bis(4-phenylphenyl)anthracene

2-tert-butyl-6-(4-methoxyphenyl)-9,10-bis(4-phenylphenyl)anthracene (PubChem CID 59002256) has the molecular formula C49H40O and a molecular weight of 644.86 g/mol. Its IUPAC name is 2-tert-butyl-6-(4-methoxyphenyl)-9,10-bis(4-phenylphenyl)anthracene.

Molecular Properties

Compound Name2-tert-butyl-6-(4-methoxyphenyl)-9,10-bis(4-phenylphenyl)anthracene
PubChem CID59002256
Molecular FormulaC49H40O
Molecular Weight644.86 g/mol
Exact Mass644.31
IUPAC Name2-tert-butyl-6-(4-methoxyphenyl)-9,10-bis(4-phenylphenyl)anthracene
SMILESCOc1ccc(-c2ccc3c(-c4ccc(-c5ccccc5)cc4)c4cc(C(C)(C)C)ccc4c(-c4ccc(-c5ccccc5)cc4)c3c2)cc1
InChIInChI=1S/C49H40O/c1-49(2,3)41-26-30-44-46(32-41)48(39-21-17-36(18-22-39)34-13-9-6-10-14-34)43-29-25-40(37-23-27-42(50-4)28-24-37)31-45(43)47(44)38-19-15-35(16-20-38)33-11-7-5-8-12-33/h5-32H,1-4H3
InChIKeyNIUZOOBGJMNJQB-UHFFFAOYSA-N
XLogP13.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.86
LogP ≤ 513.63
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

2,7-bis[4-(4-tert-butylphenyl)phenyl]-9,10-diphenylanthracene
CID 59745944
2-tert-butyl-9,10-dinaphthalen-2-yl-6-phenylanthracene
CID 59342691
2,6,9,10-tetrakis(4-methoxyphenyl)anthracene
CID 139177810
2,6-ditert-butyl-9-(4-naphthalen-2-ylphenyl)-10-(2-phenylphenyl)anthracene
CID 58830813
2-tert-butyl-9,10-bis(3-phenylphenyl)anthracene
CID 58672219
3-tert-butyl-6-[4-[4-(2,6-ditert-butyl-10-phenylanthracen-9-yl)phenyl]phenyl]-9-phenylcarbazole;3-tert-butyl-6-[4-[4-[2,6-ditert-butyl-10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]phenyl]-9-phenylcarbazole
CID 161415057
3-tert-butyl-6-[4-[4-[2,6-ditert-butyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]phenyl]-9-ethylcarbazole;3-tert-butyl-6-[4-[4-[2,6-ditert-butyl-10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]phenyl]-9-ethylcarbazole
CID 158234538
3-[4-[4-(2,6-ditert-butyl-10-phenylanthracen-9-yl)phenyl]phenyl]-9-ethyl-6-phenylcarbazole;3-[4-[4-[2,6-ditert-butyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]phenyl]-9-ethyl-6-phenylcarbazole
CID 159993393
2,6,9,10-tetraphenylanthracene
CID 58645118
2,6,9,10-tetrakis(4-phenylphenyl)anthracene
CID 123923188
5,12-bis(4-tert-butylphenyl)tetracene;2-tert-butyl-5,11-bis(4-tert-butylphenyl)-8-methyl-6,12-bis(4-phenylphenyl)tetracene
CID 91269159
9-(4-tert-butylphenyl)-10-[6-(3-phenylphenyl)naphthalen-2-yl]anthracene
CID 58590190

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(4-methoxyphenyl)-9,10-bis(4-phenylphenyl)anthracene?
The IUPAC name of 2-tert-butyl-6-(4-methoxyphenyl)-9,10-bis(4-phenylphenyl)anthracene (CID 59002256) is 2-tert-butyl-6-(4-methoxyphenyl)-9,10-bis(4-phenylphenyl)anthracene.
What is the SMILES notation for 2-tert-butyl-6-(4-methoxyphenyl)-9,10-bis(4-phenylphenyl)anthracene?
The canonical SMILES for 2-tert-butyl-6-(4-methoxyphenyl)-9,10-bis(4-phenylphenyl)anthracene is COc1ccc(-c2ccc3c(-c4ccc(-c5ccccc5)cc4)c4cc(C(C)(C)C)ccc4c(-c4ccc(-c5ccccc5)cc4)c3c2)cc1.
What is the InChIKey of 2-tert-butyl-6-(4-methoxyphenyl)-9,10-bis(4-phenylphenyl)anthracene?
The InChIKey is NIUZOOBGJMNJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40O/c1-49(2,3)41-26-30-44-46(32-41)48(39-21-17-36(18-22-39)34-13-9-6-10-14-34)43-29-25-40(37-23-27-42(50-4)28-24-37)31-45(43)47(44)38-19-15-35(16-20-38)33-11-7-5-8-12-33/h5-32H,1-4H3.
What are the key properties of 2-tert-butyl-6-(4-methoxyphenyl)-9,10-bis(4-phenylphenyl)anthracene?
2-tert-butyl-6-(4-methoxyphenyl)-9,10-bis(4-phenylphenyl)anthracene has a molecular weight of 644.86 g/mol, XLogP of 13.63, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(4-methoxyphenyl)-9,10-bis(4-phenylphenyl)anthracene is sourced from PubChem (CID 59002256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).