9,10-bis(4-hexylphenyl)-2-phenylanthracene

C44H46 — CID 102232961

IUPAC9,10-bis(4-hexylphenyl)-2-phenylanthracene
SMILESCCCCCCc1ccc(-c2c3ccccc3c(-c3ccc(CCCCCC)cc3)c3cc(-c4ccccc4)ccc23)cc1
InChIInChI=1S/C44H46/c1-3-5-7-10-16-33-22-26-36(27-23-33)43-39-20-14-15-21-40(39)44(37-28-24-34(25-29-37)17-11-8-6-4-2)42-32-38(30-31-41(42)43)35-18-12-9-13-19-35/h9,12-15,18-32H,3-8,10-11,16-17H2,1-2H3
InChIKeyNNGLWFTXGARQBF-UHFFFAOYSA-N
MW574.85 g/mol
LogP13.24
Rot. Bonds13

About 9,10-bis(4-hexylphenyl)-2-phenylanthracene

9,10-bis(4-hexylphenyl)-2-phenylanthracene (PubChem CID 102232961) has the molecular formula C44H46 and a molecular weight of 574.85 g/mol. Its IUPAC name is 9,10-bis(4-hexylphenyl)-2-phenylanthracene.

Molecular Properties

Compound Name9,10-bis(4-hexylphenyl)-2-phenylanthracene
PubChem CID102232961
Molecular FormulaC44H46
Molecular Weight574.85 g/mol
Exact Mass574.36
IUPAC Name9,10-bis(4-hexylphenyl)-2-phenylanthracene
SMILESCCCCCCc1ccc(-c2c3ccccc3c(-c3ccc(CCCCCC)cc3)c3cc(-c4ccccc4)ccc23)cc1
InChIInChI=1S/C44H46/c1-3-5-7-10-16-33-22-26-36(27-23-33)43-39-20-14-15-21-40(39)44(37-28-24-34(25-29-37)17-11-8-6-4-2)42-32-38(30-31-41(42)43)35-18-12-9-13-19-35/h9,12-15,18-32H,3-8,10-11,16-17H2,1-2H3
InChIKeyNNGLWFTXGARQBF-UHFFFAOYSA-N
XLogP13.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.85
LogP ≤ 513.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9,10-bis[9,10-bis(4-decylphenyl)anthracen-2-yl]-2-methyl-6-[4-(4-methylphenyl)phenyl]anthracene
CID 59101775
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
1-pentadecyl-4-phenylbenzene
CID 57166115
4-[10-[4-(4-dodecylphenyl)phenyl]anthracen-9-yl]phenol
CID 153328373
5,11-bis(4-pentylphenyl)tetracene
CID 132571362
1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene
CID 58085021
1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene
CID 58085049
9,10-bis(9-phenylphenanthren-3-yl)anthracene;2,10-diphenyl-9-(9-phenylphenanthren-3-yl)anthracene;3-[10-(1,1,2,2,3,3-hexamethylinden-5-yl)anthracen-9-yl]-9-phenylphenanthrene;9-(4-hexylphenyl)-3-(10-phenylanthracen-9-yl)phenanthrene;methane;9-phenyl-3-[10-[4-[10-(9-phenylphenanthren-3-yl)anthracen-9-yl]naphthalen-1-yl]anthracen-9-yl]phenanthrene
CID 159717513
8-octyl-3-phenylbenzo[c]cinnoline
CID 132938337
2-octylazulene
CID 101406191
12,26-bis(4-decylphenyl)-2,16-diphenyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene
CID 86703822
2,6,9,10-tetraphenylanthracene
CID 58645118

Frequently Asked Questions

What is the IUPAC name of 9,10-bis(4-hexylphenyl)-2-phenylanthracene?
The IUPAC name of 9,10-bis(4-hexylphenyl)-2-phenylanthracene (CID 102232961) is 9,10-bis(4-hexylphenyl)-2-phenylanthracene.
What is the SMILES notation for 9,10-bis(4-hexylphenyl)-2-phenylanthracene?
The canonical SMILES for 9,10-bis(4-hexylphenyl)-2-phenylanthracene is CCCCCCc1ccc(-c2c3ccccc3c(-c3ccc(CCCCCC)cc3)c3cc(-c4ccccc4)ccc23)cc1.
What is the InChIKey of 9,10-bis(4-hexylphenyl)-2-phenylanthracene?
The InChIKey is NNGLWFTXGARQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46/c1-3-5-7-10-16-33-22-26-36(27-23-33)43-39-20-14-15-21-40(39)44(37-28-24-34(25-29-37)17-11-8-6-4-2)42-32-38(30-31-41(42)43)35-18-12-9-13-19-35/h9,12-15,18-32H,3-8,10-11,16-17H2,1-2H3.
What are the key properties of 9,10-bis(4-hexylphenyl)-2-phenylanthracene?
9,10-bis(4-hexylphenyl)-2-phenylanthracene has a molecular weight of 574.85 g/mol, XLogP of 13.24, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(4-hexylphenyl)-2-phenylanthracene is sourced from PubChem (CID 102232961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).