7-(2-methylpropyl)-4-[7-(2-methylpropyl)benzo[a]anthracen-4-yl]benzo[a]anthracene

C44H38 — CID 123766662

IUPAC7-(2-methylpropyl)-4-[7-(2-methylpropyl)benzo[a]anthracen-4-yl]benzo[a]anthracene
SMILESCC(C)Cc1c2ccccc2cc2c1ccc1c(-c3cccc4c3ccc3c(CC(C)C)c5ccccc5cc34)cccc12
InChIInChI=1S/C44H38/c1-27(2)23-41-31-13-7-5-11-29(31)25-43-35-17-9-15-33(37(35)19-21-39(41)43)34-16-10-18-36-38(34)20-22-40-42(24-28(3)4)32-14-8-6-12-30(32)26-44(36)40/h5-22,25-28H,23-24H2,1-4H3
InChIKeyVINFTHNMWJAZRD-UHFFFAOYSA-N
MW566.79 g/mol
LogP12.67
Rot. Bonds5

About 7-(2-methylpropyl)-4-[7-(2-methylpropyl)benzo[a]anthracen-4-yl]benzo[a]anthracene

7-(2-methylpropyl)-4-[7-(2-methylpropyl)benzo[a]anthracen-4-yl]benzo[a]anthracene (PubChem CID 123766662) has the molecular formula C44H38 and a molecular weight of 566.79 g/mol. Its IUPAC name is 7-(2-methylpropyl)-4-[7-(2-methylpropyl)benzo[a]anthracen-4-yl]benzo[a]anthracene.

Molecular Properties

Compound Name7-(2-methylpropyl)-4-[7-(2-methylpropyl)benzo[a]anthracen-4-yl]benzo[a]anthracene
PubChem CID123766662
Molecular FormulaC44H38
Molecular Weight566.79 g/mol
Exact Mass566.30
IUPAC Name7-(2-methylpropyl)-4-[7-(2-methylpropyl)benzo[a]anthracen-4-yl]benzo[a]anthracene
SMILESCC(C)Cc1c2ccccc2cc2c1ccc1c(-c3cccc4c3ccc3c(CC(C)C)c5ccccc5cc34)cccc12
InChIInChI=1S/C44H38/c1-27(2)23-41-31-13-7-5-11-29(31)25-43-35-17-9-15-33(37(35)19-21-39(41)43)34-16-10-18-36-38(34)20-22-40-42(24-28(3)4)32-14-8-6-12-30(32)26-44(36)40/h5-22,25-28H,23-24H2,1-4H3
InChIKeyVINFTHNMWJAZRD-UHFFFAOYSA-N
XLogP12.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.79
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

17-(2-methylpropyl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
CID 123679349
10-ethylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 142255982
1-anthracen-9-ylpropan-2-ol
CID 19889136
7-ethyl-4-[10-(2-phenylphenyl)anthracen-9-yl]benzo[a]anthracene
CID 168838173
dimethyl-[2-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]ethyl]sulfanium
CID 144945899
9-naphthalen-1-ylphenanthrene
CID 20606742
7-naphthalen-1-yl-4-[5-[4-[7-[7-(7-naphthalen-1-ylbenzo[a]anthracen-4-yl)benzo[a]anthracen-5-yl]benzo[a]anthracen-5-yl]benzo[a]anthracen-7-yl]benzo[a]anthracen-7-yl]benzo[a]anthracene
CID 59412654
4-phenanthren-9-ylbenzo[a]anthracene
CID 59412790
2-(5,8-dinaphthalen-1-ylnaphthalen-2-yl)triphenylene
CID 161163612
7-(10-naphthalen-2-ylanthracen-9-yl)-4-[7-(10-naphthalen-2-ylanthracen-9-yl)benzo[a]anthracen-4-yl]benzo[a]anthracene
CID 59412748
1-[10-(7-ethylbenzo[a]anthracen-4-yl)anthracen-9-yl]dibenzofuran
CID 168838233
1,2-dimethyl-3,4-bis(2-methylpropyl)naphthalene
CID 150801915

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylpropyl)-4-[7-(2-methylpropyl)benzo[a]anthracen-4-yl]benzo[a]anthracene?
The IUPAC name of 7-(2-methylpropyl)-4-[7-(2-methylpropyl)benzo[a]anthracen-4-yl]benzo[a]anthracene (CID 123766662) is 7-(2-methylpropyl)-4-[7-(2-methylpropyl)benzo[a]anthracen-4-yl]benzo[a]anthracene.
What is the SMILES notation for 7-(2-methylpropyl)-4-[7-(2-methylpropyl)benzo[a]anthracen-4-yl]benzo[a]anthracene?
The canonical SMILES for 7-(2-methylpropyl)-4-[7-(2-methylpropyl)benzo[a]anthracen-4-yl]benzo[a]anthracene is CC(C)Cc1c2ccccc2cc2c1ccc1c(-c3cccc4c3ccc3c(CC(C)C)c5ccccc5cc34)cccc12.
What is the InChIKey of 7-(2-methylpropyl)-4-[7-(2-methylpropyl)benzo[a]anthracen-4-yl]benzo[a]anthracene?
The InChIKey is VINFTHNMWJAZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38/c1-27(2)23-41-31-13-7-5-11-29(31)25-43-35-17-9-15-33(37(35)19-21-39(41)43)34-16-10-18-36-38(34)20-22-40-42(24-28(3)4)32-14-8-6-12-30(32)26-44(36)40/h5-22,25-28H,23-24H2,1-4H3.
What are the key properties of 7-(2-methylpropyl)-4-[7-(2-methylpropyl)benzo[a]anthracen-4-yl]benzo[a]anthracene?
7-(2-methylpropyl)-4-[7-(2-methylpropyl)benzo[a]anthracen-4-yl]benzo[a]anthracene has a molecular weight of 566.79 g/mol, XLogP of 12.67, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylpropyl)-4-[7-(2-methylpropyl)benzo[a]anthracen-4-yl]benzo[a]anthracene is sourced from PubChem (CID 123766662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).