1,2,3,4-tetrakis(4-propan-2-ylphenyl)anthracene

C50H50 — CID 174880220

IUPAC1,2,3,4-tetrakis(4-propan-2-ylphenyl)anthracene
SMILESCC(C)c1ccc(-c2c(-c3ccc(C(C)C)cc3)c(-c3ccc(C(C)C)cc3)c3cc4ccccc4cc3c2-c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C50H50/c1-31(2)35-13-21-39(22-14-35)47-45-29-43-11-9-10-12-44(43)30-46(45)48(40-23-15-36(16-24-40)32(3)4)50(42-27-19-38(20-28-42)34(7)8)49(47)41-25-17-37(18-26-41)33(5)6/h9-34H,1-8H3
InChIKeyOIWFBZYTCSNPOA-UHFFFAOYSA-N
MW650.95 g/mol
LogP15.15
Rot. Bonds8

About 1,2,3,4-tetrakis(4-propan-2-ylphenyl)anthracene

1,2,3,4-tetrakis(4-propan-2-ylphenyl)anthracene (PubChem CID 174880220) has the molecular formula C50H50 and a molecular weight of 650.95 g/mol. Its IUPAC name is 1,2,3,4-tetrakis(4-propan-2-ylphenyl)anthracene.

Molecular Properties

Compound Name1,2,3,4-tetrakis(4-propan-2-ylphenyl)anthracene
PubChem CID174880220
Molecular FormulaC50H50
Molecular Weight650.95 g/mol
Exact Mass650.39
IUPAC Name1,2,3,4-tetrakis(4-propan-2-ylphenyl)anthracene
SMILESCC(C)c1ccc(-c2c(-c3ccc(C(C)C)cc3)c(-c3ccc(C(C)C)cc3)c3cc4ccccc4cc3c2-c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C50H50/c1-31(2)35-13-21-39(22-14-35)47-45-29-43-11-9-10-12-44(43)30-46(45)48(40-23-15-36(16-24-40)32(3)4)50(42-27-19-38(20-28-42)34(7)8)49(47)41-25-17-37(18-26-41)33(5)6/h9-34H,1-8H3
InChIKeyOIWFBZYTCSNPOA-UHFFFAOYSA-N
XLogP15.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.95
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

21,28-bis[3,5-di(propan-2-yl)phenyl]heptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
CID 123722491
4-[2,3,4-tris(4-hydroxyphenyl)anthracen-1-yl]phenol
CID 54527880
5-naphthalen-2-yl-10-(4-propan-2-ylphenyl)benzo[g]isoquinoline
CID 59183792
2-N,6-N-dinaphthalen-2-yl-9,10-diphenyl-2-N,6-N-bis(4-propan-2-ylphenyl)anthracene-2,6-diamine
CID 143986181
ethane;2-propan-2-ylnaphthalene
CID 142226111
9-phenyl-10-[3-[3-[4-(4-propan-2-ylphenyl)phenyl]phenyl]phenyl]anthracene
CID 123974546
2-propan-2-ylpentacene
CID 153380535
6,13-bis(4-phenylphenyl)pentacene;ruthenium
CID 161148956
cumene;ethane;methane;2-propan-2-ylnaphthalene
CID 158431045
1-naphthalen-2-ylethanethiol
CID 11672816
5,12-bis[4-(4-phenylphenyl)phenyl]tetracene
CID 140754623
2-propan-2-yl-6-(6-propan-2-ylnaphthalen-2-yl)naphthalene
CID 59610790

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrakis(4-propan-2-ylphenyl)anthracene?
The IUPAC name of 1,2,3,4-tetrakis(4-propan-2-ylphenyl)anthracene (CID 174880220) is 1,2,3,4-tetrakis(4-propan-2-ylphenyl)anthracene.
What is the SMILES notation for 1,2,3,4-tetrakis(4-propan-2-ylphenyl)anthracene?
The canonical SMILES for 1,2,3,4-tetrakis(4-propan-2-ylphenyl)anthracene is CC(C)c1ccc(-c2c(-c3ccc(C(C)C)cc3)c(-c3ccc(C(C)C)cc3)c3cc4ccccc4cc3c2-c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 1,2,3,4-tetrakis(4-propan-2-ylphenyl)anthracene?
The InChIKey is OIWFBZYTCSNPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50/c1-31(2)35-13-21-39(22-14-35)47-45-29-43-11-9-10-12-44(43)30-46(45)48(40-23-15-36(16-24-40)32(3)4)50(42-27-19-38(20-28-42)34(7)8)49(47)41-25-17-37(18-26-41)33(5)6/h9-34H,1-8H3.
What are the key properties of 1,2,3,4-tetrakis(4-propan-2-ylphenyl)anthracene?
1,2,3,4-tetrakis(4-propan-2-ylphenyl)anthracene has a molecular weight of 650.95 g/mol, XLogP of 15.15, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrakis(4-propan-2-ylphenyl)anthracene is sourced from PubChem (CID 174880220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).