4-phenanthren-9-ylbenzo[a]anthracene

C32H20 — CID 59412790

IUPAC4-phenanthren-9-ylbenzo[a]anthracene
SMILESc1ccc2cc3c(ccc4c(-c5cc6ccccc6c6ccccc56)cccc43)cc2c1
InChIInChI=1S/C32H20/c1-2-9-22-19-31-24(18-21(22)8-1)16-17-30-27(31)14-7-15-29(30)32-20-23-10-3-4-11-25(23)26-12-5-6-13-28(26)32/h1-20H
InChIKeyIXPSOGFDMABYBL-UHFFFAOYSA-N
MW404.51 g/mol
LogP9.12
Rot. Bonds1

About 4-phenanthren-9-ylbenzo[a]anthracene

4-phenanthren-9-ylbenzo[a]anthracene (PubChem CID 59412790) has the molecular formula C32H20 and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-phenanthren-9-ylbenzo[a]anthracene.

Molecular Properties

Compound Name4-phenanthren-9-ylbenzo[a]anthracene
PubChem CID59412790
Molecular FormulaC32H20
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name4-phenanthren-9-ylbenzo[a]anthracene
SMILESc1ccc2cc3c(ccc4c(-c5cc6ccccc6c6ccccc56)cccc43)cc2c1
InChIInChI=1S/C32H20/c1-2-9-22-19-31-24(18-21(22)8-1)16-17-30-27(31)14-7-15-29(30)32-20-23-10-3-4-11-25(23)26-12-5-6-13-28(26)32/h1-20H
InChIKeyIXPSOGFDMABYBL-UHFFFAOYSA-N
XLogP9.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 59.12
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

5-anthracen-1-ylbenzo[a]anthracene
CID 123576317
4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene
CID 59412541
4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene
CID 59412777
9-naphthalen-1-ylphenanthrene
CID 20606742
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
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
1,5-di(phenanthren-9-yl)pyrene
CID 155759767
heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 21087911
CID 157090523
CID 157090523
heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene
CID 21088016

Frequently Asked Questions

What is the IUPAC name of 4-phenanthren-9-ylbenzo[a]anthracene?
The IUPAC name of 4-phenanthren-9-ylbenzo[a]anthracene (CID 59412790) is 4-phenanthren-9-ylbenzo[a]anthracene.
What is the SMILES notation for 4-phenanthren-9-ylbenzo[a]anthracene?
The canonical SMILES for 4-phenanthren-9-ylbenzo[a]anthracene is c1ccc2cc3c(ccc4c(-c5cc6ccccc6c6ccccc56)cccc43)cc2c1.
What is the InChIKey of 4-phenanthren-9-ylbenzo[a]anthracene?
The InChIKey is IXPSOGFDMABYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20/c1-2-9-22-19-31-24(18-21(22)8-1)16-17-30-27(31)14-7-15-29(30)32-20-23-10-3-4-11-25(23)26-12-5-6-13-28(26)32/h1-20H.
What are the key properties of 4-phenanthren-9-ylbenzo[a]anthracene?
4-phenanthren-9-ylbenzo[a]anthracene has a molecular weight of 404.51 g/mol, XLogP of 9.12, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenanthren-9-ylbenzo[a]anthracene is sourced from PubChem (CID 59412790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).