1,2,3-tris[2-[(2-methylpropan-2-yl)oxy]phenyl]anthracene

C44H46O3 — CID 152561986

IUPAC1,2,3-tris[2-[(2-methylpropan-2-yl)oxy]phenyl]anthracene
SMILESCC(C)(C)Oc1ccccc1-c1cc2cc3ccccc3cc2c(-c2ccccc2OC(C)(C)C)c1-c1ccccc1OC(C)(C)C
InChIInChI=1S/C44H46O3/c1-42(2,3)45-37-23-15-12-20-32(37)36-28-31-26-29-18-10-11-19-30(29)27-35(31)40(33-21-13-16-24-38(33)46-43(4,5)6)41(36)34-22-14-17-25-39(34)47-44(7,8)9/h10-28H,1-9H3
InChIKeyYPRUKVHCZGEBEU-UHFFFAOYSA-N
MW622.85 g/mol
LogP12.53
Rot. Bonds6

About 1,2,3-tris[2-[(2-methylpropan-2-yl)oxy]phenyl]anthracene

1,2,3-tris[2-[(2-methylpropan-2-yl)oxy]phenyl]anthracene (PubChem CID 152561986) has the molecular formula C44H46O3 and a molecular weight of 622.85 g/mol. Its IUPAC name is 1,2,3-tris[2-[(2-methylpropan-2-yl)oxy]phenyl]anthracene.

Molecular Properties

Compound Name1,2,3-tris[2-[(2-methylpropan-2-yl)oxy]phenyl]anthracene
PubChem CID152561986
Molecular FormulaC44H46O3
Molecular Weight622.85 g/mol
Exact Mass622.34
IUPAC Name1,2,3-tris[2-[(2-methylpropan-2-yl)oxy]phenyl]anthracene
SMILESCC(C)(C)Oc1ccccc1-c1cc2cc3ccccc3cc2c(-c2ccccc2OC(C)(C)C)c1-c1ccccc1OC(C)(C)C
InChIInChI=1S/C44H46O3/c1-42(2,3)45-37-23-15-12-20-32(37)36-28-31-26-29-18-10-11-19-30(29)27-35(31)40(33-21-13-16-24-38(33)46-43(4,5)6)41(36)34-22-14-17-25-39(34)47-44(7,8)9/h10-28H,1-9H3
InChIKeyYPRUKVHCZGEBEU-UHFFFAOYSA-N
XLogP12.53
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.85
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-tetracen-5-yltetracene
CID 91610936
heptacyclo[14.11.1.02,7.08,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
CID 631772
2,3-dinaphthalen-1-yl-1-phenylanthracene
CID 151512335
1,2,3-tris(3,4-ditert-butylphenyl)anthracene
CID 152631065
1-[2-[2,3-bis(2-methylphenyl)anthracen-1-yl]phenyl]-N,N-dimethylmethanamine
CID 150537970
octacyclo[22.12.0.02,7.08,17.010,15.018,23.025,30.031,36]hexatriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35-octadecaene
CID 162413036
[1-[2-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]naphthalen-2-yl]oxyphosphane
CID 71241204
1-(2,4,6-tritert-butylphenyl)pentacene
CID 141153745
9,10-di(anthracen-1-yl)anthracene
CID 58645093
4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene
CID 59412777
1,2-bis[(2-methylpropan-2-yl)oxy]naphthalene
CID 18761970
2-(1,3-diphenylanthracen-2-yl)-1,3-diphenylanthracene
CID 173204164

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tris[2-[(2-methylpropan-2-yl)oxy]phenyl]anthracene?
The IUPAC name of 1,2,3-tris[2-[(2-methylpropan-2-yl)oxy]phenyl]anthracene (CID 152561986) is 1,2,3-tris[2-[(2-methylpropan-2-yl)oxy]phenyl]anthracene.
What is the SMILES notation for 1,2,3-tris[2-[(2-methylpropan-2-yl)oxy]phenyl]anthracene?
The canonical SMILES for 1,2,3-tris[2-[(2-methylpropan-2-yl)oxy]phenyl]anthracene is CC(C)(C)Oc1ccccc1-c1cc2cc3ccccc3cc2c(-c2ccccc2OC(C)(C)C)c1-c1ccccc1OC(C)(C)C.
What is the InChIKey of 1,2,3-tris[2-[(2-methylpropan-2-yl)oxy]phenyl]anthracene?
The InChIKey is YPRUKVHCZGEBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46O3/c1-42(2,3)45-37-23-15-12-20-32(37)36-28-31-26-29-18-10-11-19-30(29)27-35(31)40(33-21-13-16-24-38(33)46-43(4,5)6)41(36)34-22-14-17-25-39(34)47-44(7,8)9/h10-28H,1-9H3.
What are the key properties of 1,2,3-tris[2-[(2-methylpropan-2-yl)oxy]phenyl]anthracene?
1,2,3-tris[2-[(2-methylpropan-2-yl)oxy]phenyl]anthracene has a molecular weight of 622.85 g/mol, XLogP of 12.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tris[2-[(2-methylpropan-2-yl)oxy]phenyl]anthracene is sourced from PubChem (CID 152561986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).