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

C42H26 — CID 177071891

IUPAC5-(4-benzo[a]anthracen-5-yl-2,3,5,6-tetradeuteriophenyl)benzo[c]phenanthrene
SMILES[2H]c1c([2H])c(-c2cc3ccc4ccccc4c3c3ccccc23)c([2H])c([2H])c1-c1cc2cc3ccccc3cc2c2ccccc12
InChIInChI=1S/C42H26/c1-2-11-31-24-41-33(23-30(31)10-1)26-40(35-13-5-6-14-36(35)41)29-19-17-28(18-20-29)39-25-32-22-21-27-9-3-4-12-34(27)42(32)38-16-8-7-15-37(38)39/h1-26H/i17D,18D,19D,20D
InChIKeyDYFJNGOMXDRDGL-RACFJZOYSA-N
MW534.69 g/mol
LogP11.94
Rot. Bonds2

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

5-(4-benzo[a]anthracen-5-yl-2,3,5,6-tetradeuteriophenyl)benzo[c]phenanthrene (PubChem CID 177071891) has the molecular formula C42H26 and a molecular weight of 534.69 g/mol. Its IUPAC name is 5-(4-benzo[a]anthracen-5-yl-2,3,5,6-tetradeuteriophenyl)benzo[c]phenanthrene.

Molecular Properties

Compound Name5-(4-benzo[a]anthracen-5-yl-2,3,5,6-tetradeuteriophenyl)benzo[c]phenanthrene
PubChem CID177071891
Molecular FormulaC42H26
Molecular Weight534.69 g/mol
Exact Mass534.23
IUPAC Name5-(4-benzo[a]anthracen-5-yl-2,3,5,6-tetradeuteriophenyl)benzo[c]phenanthrene
SMILES[2H]c1c([2H])c(-c2cc3ccc4ccccc4c3c3ccccc23)c([2H])c([2H])c1-c1cc2cc3ccccc3cc2c2ccccc12
InChIInChI=1S/C42H26/c1-2-11-31-24-41-33(23-30(31)10-1)26-40(35-13-5-6-14-36(35)41)29-19-17-28(18-20-29)39-25-32-22-21-27-9-3-4-12-34(27)42(32)38-16-8-7-15-37(38)39/h1-26H/i17D,18D,19D,20D
InChIKeyDYFJNGOMXDRDGL-RACFJZOYSA-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

5-(7-benzo[c]phenanthren-5-ylnaphthalen-2-yl)benzo[c]phenanthrene
CID 123689290
5-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]benzo[c]phenanthrene
CID 59622740
heptacyclo[16.12.0.02,11.03,8.012,17.021,30.023,28]triaconta-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25,27,29-pentadecaene
CID 164666450
5-[6-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]benzo[c]phenanthrene
CID 58037147
4-(10-naphthalen-2-ylanthracen-9-yl)benzo[a]anthracene;5-(10-naphthalen-2-ylanthracen-9-yl)benzo[c]phenanthrene;2-(10-naphthalen-2-ylanthracen-9-yl)triphenylene
CID 159591675
5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[c]phenanthrene
CID 162703183
pentaphene;perylene
CID 159419403
5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]benzo[c]phenanthrene
CID 162703193
9,10-dinaphthalen-1-ylanthracene;9-naphthalen-2-yl-10-phenylanthracene;9-phenanthren-9-yl-10-phenylanthracene;5-(10-phenylanthracen-9-yl)benzo[a]anthracene;5-(10-phenylanthracen-9-yl)benzo[c]phenanthrene;21-(10-phenylanthracen-9-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 160608667
5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]benzo[c]phenanthrene
CID 156663099
5-[6-(3-fluoranthen-3-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[c]phenanthrene
CID 59524163
2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-8-phenanthren-9-yldibenzofuran
CID 58569484

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzo[a]anthracen-5-yl-2,3,5,6-tetradeuteriophenyl)benzo[c]phenanthrene?
The IUPAC name of 5-(4-benzo[a]anthracen-5-yl-2,3,5,6-tetradeuteriophenyl)benzo[c]phenanthrene (CID 177071891) is 5-(4-benzo[a]anthracen-5-yl-2,3,5,6-tetradeuteriophenyl)benzo[c]phenanthrene.
What is the SMILES notation for 5-(4-benzo[a]anthracen-5-yl-2,3,5,6-tetradeuteriophenyl)benzo[c]phenanthrene?
The canonical SMILES for 5-(4-benzo[a]anthracen-5-yl-2,3,5,6-tetradeuteriophenyl)benzo[c]phenanthrene is [2H]c1c([2H])c(-c2cc3ccc4ccccc4c3c3ccccc23)c([2H])c([2H])c1-c1cc2cc3ccccc3cc2c2ccccc12.
What is the InChIKey of 5-(4-benzo[a]anthracen-5-yl-2,3,5,6-tetradeuteriophenyl)benzo[c]phenanthrene?
The InChIKey is DYFJNGOMXDRDGL-RACFJZOYSA-N. The full InChI is InChI=1S/C42H26/c1-2-11-31-24-41-33(23-30(31)10-1)26-40(35-13-5-6-14-36(35)41)29-19-17-28(18-20-29)39-25-32-22-21-27-9-3-4-12-34(27)42(32)38-16-8-7-15-37(38)39/h1-26H/i17D,18D,19D,20D.
What are the key properties of 5-(4-benzo[a]anthracen-5-yl-2,3,5,6-tetradeuteriophenyl)benzo[c]phenanthrene?
5-(4-benzo[a]anthracen-5-yl-2,3,5,6-tetradeuteriophenyl)benzo[c]phenanthrene 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 5-(4-benzo[a]anthracen-5-yl-2,3,5,6-tetradeuteriophenyl)benzo[c]phenanthrene is sourced from PubChem (CID 177071891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).