4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene

C42H26 — CID 59412541

IUPAC4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene
SMILESc1ccc2cc3c(ccc4c(-c5ccc(-c6cccc7c6ccc6cc8ccccc8cc67)cc5)cccc43)cc2c1
InChIInChI=1S/C42H26/c1-3-9-31-25-41-33(23-29(31)7-1)19-21-39-35(11-5-13-37(39)41)27-15-17-28(18-16-27)36-12-6-14-38-40(36)22-20-34-24-30-8-2-4-10-32(30)26-42(34)38/h1-26H
InChIKeyJNCRHTWOZPKDIK-UHFFFAOYSA-N
MW530.67 g/mol
LogP11.94
Rot. Bonds2

About 4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene

4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene (PubChem CID 59412541) has the molecular formula C42H26 and a molecular weight of 530.67 g/mol. Its IUPAC name is 4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene.

Molecular Properties

Compound Name4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene
PubChem CID59412541
Molecular FormulaC42H26
Molecular Weight530.67 g/mol
Exact Mass530.20
IUPAC Name4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene
SMILESc1ccc2cc3c(ccc4c(-c5ccc(-c6cccc7c6ccc6cc8ccccc8cc67)cc5)cccc43)cc2c1
InChIInChI=1S/C42H26/c1-3-9-31-25-41-33(23-29(31)7-1)19-21-39-35(11-5-13-37(39)41)27-15-17-28(18-16-27)36-12-6-14-38-40(36)22-20-34-24-30-8-2-4-10-32(30)26-42(34)38/h1-26H
InChIKeyJNCRHTWOZPKDIK-UHFFFAOYSA-N
XLogP11.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 511.94
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'}

Analyze 4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
CID 59412613
4-phenanthren-9-ylbenzo[a]anthracene
CID 59412790
2-[10-(4-benzo[a]anthracen-4-ylphenyl)anthracen-9-yl]pyrimidine
CID 88869029
4-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzo[a]anthracene
CID 140593081
4-benzo[a]anthracen-11-yl-11-(11-benzo[a]anthracen-11-ylbenzo[a]anthracen-4-yl)benzo[a]anthracene;4-naphthalen-1-yl-11-[4-[4-(4-naphthalen-1-ylbenzo[a]anthracen-11-yl)benzo[a]anthracen-11-yl]benzo[a]anthracen-11-yl]benzo[a]anthracene;4-phenyl-11-[4-[4-(4-phenylbenzo[a]anthracen-11-yl)benzo[a]anthracen-11-yl]benzo[a]anthracen-11-yl]benzo[a]anthracene
CID 159785765
4-(10-phenylanthracen-9-yl)benzo[a]anthracene
CID 59412708
dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene
CID 140743025
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
4-[9-naphthalen-2-yl-10-(3-naphthalen-2-ylphenyl)anthracen-2-yl]benzo[a]anthracene
CID 156676923
4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene
CID 59412777
2-naphthalen-1-yl-6-[6-[7-(6-naphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]naphthalen-1-yl]anthracene
CID 143886225
hydron;1-phenylanthracene
CID 174351162

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene?
The IUPAC name of 4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene (CID 59412541) is 4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene.
What is the SMILES notation for 4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene?
The canonical SMILES for 4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene is c1ccc2cc3c(ccc4c(-c5ccc(-c6cccc7c6ccc6cc8ccccc8cc67)cc5)cccc43)cc2c1.
What is the InChIKey of 4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene?
The InChIKey is JNCRHTWOZPKDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26/c1-3-9-31-25-41-33(23-29(31)7-1)19-21-39-35(11-5-13-37(39)41)27-15-17-28(18-16-27)36-12-6-14-38-40(36)22-20-34-24-30-8-2-4-10-32(30)26-42(34)38/h1-26H.
What are the key properties of 4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene?
4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene has a molecular weight of 530.67 g/mol, XLogP of 11.94, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene is sourced from PubChem (CID 59412541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).