2-(4-benzo[a]anthracen-11-yl-2,3,5,6-tetradeuteriophenyl)chrysene

C42H26 — CID 177072053

IUPAC2-(4-benzo[a]anthracen-11-yl-2,3,5,6-tetradeuteriophenyl)chrysene
SMILES[2H]c1c([2H])c(-c2cccc3cc4ccc5ccccc5c4cc23)c([2H])c([2H])c1-c1ccc2c(ccc3c4ccccc4ccc23)c1
InChIInChI=1S/C42H26/c1-3-9-35-29(7-1)18-22-40-38-21-19-31(24-33(38)20-23-39(35)40)27-12-14-30(15-13-27)37-11-5-8-32-25-34-17-16-28-6-2-4-10-36(28)42(34)26-41(32)37/h1-26H/i12D,13D,14D,15D
InChIKeyTUZJWSIQFDTSKA-YTAQVSDTSA-N
MW534.69 g/mol
LogP11.94
Rot. Bonds2

About 2-(4-benzo[a]anthracen-11-yl-2,3,5,6-tetradeuteriophenyl)chrysene

2-(4-benzo[a]anthracen-11-yl-2,3,5,6-tetradeuteriophenyl)chrysene (PubChem CID 177072053) has the molecular formula C42H26 and a molecular weight of 534.69 g/mol. Its IUPAC name is 2-(4-benzo[a]anthracen-11-yl-2,3,5,6-tetradeuteriophenyl)chrysene.

Molecular Properties

Compound Name2-(4-benzo[a]anthracen-11-yl-2,3,5,6-tetradeuteriophenyl)chrysene
PubChem CID177072053
Molecular FormulaC42H26
Molecular Weight534.69 g/mol
Exact Mass534.23
IUPAC Name2-(4-benzo[a]anthracen-11-yl-2,3,5,6-tetradeuteriophenyl)chrysene
SMILES[2H]c1c([2H])c(-c2cccc3cc4ccc5ccccc5c4cc23)c([2H])c([2H])c1-c1ccc2c(ccc3c4ccccc4ccc23)c1
InChIInChI=1S/C42H26/c1-3-9-35-29(7-1)18-22-40-38-21-19-31(24-33(38)20-23-39(35)40)27-12-14-30(15-13-27)37-11-5-8-32-25-34-17-16-28-6-2-4-10-36(28)42(34)26-41(32)37/h1-26H/i12D,13D,14D,15D
InChIKeyTUZJWSIQFDTSKA-YTAQVSDTSA-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 ≤ 500534.69
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'}

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Related Compounds

4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene
CID 59412541
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
11-phenylbenzo[a]anthracene
CID 123665695
3-(7-phenanthren-2-ylphenanthren-2-yl)chrysene
CID 123286443
3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene
CID 123221048
2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-1-ylphenyl)-4-phenanthren-2-ylaniline
CID 171451140
N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine
CID 162481221
4-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzo[a]anthracene
CID 140593081
9-benzo[a]anthracen-9-ylbenzo[a]anthracene
CID 123664298
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
2-naphthalen-1-yl-6-[6-[7-(6-naphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]naphthalen-1-yl]anthracene
CID 143886225
2-naphthalen-1-yl-7-(4-phenylphenyl)phenanthrene
CID 59638748

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzo[a]anthracen-11-yl-2,3,5,6-tetradeuteriophenyl)chrysene?
The IUPAC name of 2-(4-benzo[a]anthracen-11-yl-2,3,5,6-tetradeuteriophenyl)chrysene (CID 177072053) is 2-(4-benzo[a]anthracen-11-yl-2,3,5,6-tetradeuteriophenyl)chrysene.
What is the SMILES notation for 2-(4-benzo[a]anthracen-11-yl-2,3,5,6-tetradeuteriophenyl)chrysene?
The canonical SMILES for 2-(4-benzo[a]anthracen-11-yl-2,3,5,6-tetradeuteriophenyl)chrysene is [2H]c1c([2H])c(-c2cccc3cc4ccc5ccccc5c4cc23)c([2H])c([2H])c1-c1ccc2c(ccc3c4ccccc4ccc23)c1.
What is the InChIKey of 2-(4-benzo[a]anthracen-11-yl-2,3,5,6-tetradeuteriophenyl)chrysene?
The InChIKey is TUZJWSIQFDTSKA-YTAQVSDTSA-N. The full InChI is InChI=1S/C42H26/c1-3-9-35-29(7-1)18-22-40-38-21-19-31(24-33(38)20-23-39(35)40)27-12-14-30(15-13-27)37-11-5-8-32-25-34-17-16-28-6-2-4-10-36(28)42(34)26-41(32)37/h1-26H/i12D,13D,14D,15D.
What are the key properties of 2-(4-benzo[a]anthracen-11-yl-2,3,5,6-tetradeuteriophenyl)chrysene?
2-(4-benzo[a]anthracen-11-yl-2,3,5,6-tetradeuteriophenyl)chrysene has a molecular weight of 534.69 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 2-(4-benzo[a]anthracen-11-yl-2,3,5,6-tetradeuteriophenyl)chrysene is sourced from PubChem (CID 177072053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).