9-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-10-naphthalen-1-ylanthracene

C40H26 — CID 167407356

IUPAC9-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-10-naphthalen-1-ylanthracene
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccccc3-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C40H26/c1-3-17-29-27(13-1)15-11-25-31(29)32-19-5-6-20-34(32)40-37-23-9-7-21-35(37)39(36-22-8-10-24-38(36)40)33-26-12-16-28-14-2-4-18-30(28)33/h1-26H/i1D,3D,11D,13D,15D,17D,25D
InChIKeyDIODNUUUFJALAX-OAPCJRQJSA-N
MW513.69 g/mol
LogP11.30
Rot. Bonds3

About 9-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-10-naphthalen-1-ylanthracene

9-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-10-naphthalen-1-ylanthracene (PubChem CID 167407356) has the molecular formula C40H26 and a molecular weight of 513.69 g/mol. Its IUPAC name is 9-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-10-naphthalen-1-ylanthracene.

Molecular Properties

Compound Name9-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-10-naphthalen-1-ylanthracene
PubChem CID167407356
Molecular FormulaC40H26
Molecular Weight513.69 g/mol
Exact Mass513.25
IUPAC Name9-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-10-naphthalen-1-ylanthracene
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccccc3-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C40H26/c1-3-17-29-27(13-1)15-11-25-31(29)32-19-5-6-20-34(32)40-37-23-9-7-21-35(37)39(36-22-8-10-24-38(36)40)33-26-12-16-28-14-2-4-18-30(28)33/h1-26H/i1D,3D,11D,13D,15D,17D,25D
InChIKeyDIODNUUUFJALAX-OAPCJRQJSA-N
XLogP11.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2-naphthalen-1-ylphenyl)anthracene
CID 167405368
9-naphthalen-1-yl-10-naphthalen-2-ylanthracene;1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-naphthalen-2-ylanthracene;1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-naphthalen-2-ylanthracene
CID 164992403
1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene
CID 167406715
1,2,3,4,6,7,8-heptadeuterio-9-(2,3,6,7-tetradeuterio-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 167405512
9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(4-phenanthren-9-ylnaphthalen-1-yl)anthracene
CID 153466511
1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170653606
9,10-bis(2-naphthalen-1-ylphenyl)anthracene
CID 22138017
2,3,4-trideuterio-1-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 157221480
9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene
CID 166587690
9-[5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]naphtho[2,1-b][1]benzofuran
CID 164830910
4-(1,2,3,4,5,6,7-heptadeuterio-10-naphthalen-1-ylanthracen-9-yl)benzo[a]anthracene
CID 172547641
15,16,17,18,20,21-hexadeuterio-9-(10-naphthalen-1-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 176840904

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-10-naphthalen-1-ylanthracene?
The IUPAC name of 9-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-10-naphthalen-1-ylanthracene (CID 167407356) is 9-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-10-naphthalen-1-ylanthracene.
What is the SMILES notation for 9-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-10-naphthalen-1-ylanthracene?
The canonical SMILES for 9-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-10-naphthalen-1-ylanthracene is [2H]c1c([2H])c([2H])c2c(-c3ccccc3-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)c([2H])c([2H])c([2H])c2c1[2H].
What is the InChIKey of 9-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-10-naphthalen-1-ylanthracene?
The InChIKey is DIODNUUUFJALAX-OAPCJRQJSA-N. The full InChI is InChI=1S/C40H26/c1-3-17-29-27(13-1)15-11-25-31(29)32-19-5-6-20-34(32)40-37-23-9-7-21-35(37)39(36-22-8-10-24-38(36)40)33-26-12-16-28-14-2-4-18-30(28)33/h1-26H/i1D,3D,11D,13D,15D,17D,25D.
What are the key properties of 9-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-10-naphthalen-1-ylanthracene?
9-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-10-naphthalen-1-ylanthracene has a molecular weight of 513.69 g/mol, XLogP of 11.30, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-10-naphthalen-1-ylanthracene is sourced from PubChem (CID 167407356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).