1,2,3,4,5,6,7,8,9-nonadeuterio-10-phenanthren-3-ylanthracene

C28H18 — CID 155650649

IUPAC1,2,3,4,5,6,7,8,9-nonadeuterio-10-phenanthren-3-ylanthracene
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5ccccc5c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c([2H])c2c1[2H]
InChIInChI=1S/C28H18/c1-4-10-24-19(7-1)13-14-20-15-16-23(18-27(20)24)28-25-11-5-2-8-21(25)17-22-9-3-6-12-26(22)28/h1-18H/i2D,3D,5D,6D,8D,9D,11D,12D,17D
InChIKeySCNBZWFFVGFRTK-XVBCYZGOSA-N
MW363.51 g/mol
LogP7.97
Rot. Bonds1

About 1,2,3,4,5,6,7,8,9-nonadeuterio-10-phenanthren-3-ylanthracene

1,2,3,4,5,6,7,8,9-nonadeuterio-10-phenanthren-3-ylanthracene (PubChem CID 155650649) has the molecular formula C28H18 and a molecular weight of 363.51 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,9-nonadeuterio-10-phenanthren-3-ylanthracene.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8,9-nonadeuterio-10-phenanthren-3-ylanthracene
PubChem CID155650649
Molecular FormulaC28H18
Molecular Weight363.51 g/mol
Exact Mass363.20
IUPAC Name1,2,3,4,5,6,7,8,9-nonadeuterio-10-phenanthren-3-ylanthracene
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5ccccc5c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c([2H])c2c1[2H]
InChIInChI=1S/C28H18/c1-4-10-24-19(7-1)13-14-20-15-16-23(18-27(20)24)28-25-11-5-2-8-21(25)17-22-9-3-6-12-26(22)28/h1-18H/i2D,3D,5D,6D,8D,9D,11D,12D,17D
InChIKeySCNBZWFFVGFRTK-XVBCYZGOSA-N
XLogP7.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.51
LogP ≤ 57.97
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

1,2,3,4,5,6,7,8,9-nonadeuterio-10-phenylanthracene
CID 153473515
1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-triphenylen-2-ylbenzo[a]anthracene
CID 177071805
9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracene;(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracen-9-yl)boronic acid
CID 158440418
9-(6-naphthalen-2-ylnaphthalen-2-yl)-10-phenanthren-3-ylanthracene
CID 58194365
1,2,3,4-tetradeuterio-6,9,10-trinaphthalen-2-ylanthracene
CID 58518603
2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]triphenylene
CID 162703120
1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-9-phenanthren-2-yl-10-phenylanthracene
CID 155641471
3-(1,2,3,4,5,6,7,8,10-nonadeuterioanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 177271229
1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-2-yl-10-(6-phenylnaphthalen-2-yl)anthracene
CID 156625068
1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-2-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracene
CID 167407292
8-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
CID 153473773
9-bromo-1,2,3,4,5,6,7,8,10-nonadeuterioanthracene;naphthalen-2-ylboronic acid;1,2,3,4,5,6,7,8,9-nonadeuterio-10-naphthalen-2-ylanthracene
CID 158325339

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8,9-nonadeuterio-10-phenanthren-3-ylanthracene?
The IUPAC name of 1,2,3,4,5,6,7,8,9-nonadeuterio-10-phenanthren-3-ylanthracene (CID 155650649) is 1,2,3,4,5,6,7,8,9-nonadeuterio-10-phenanthren-3-ylanthracene.
What is the SMILES notation for 1,2,3,4,5,6,7,8,9-nonadeuterio-10-phenanthren-3-ylanthracene?
The canonical SMILES for 1,2,3,4,5,6,7,8,9-nonadeuterio-10-phenanthren-3-ylanthracene is [2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5ccccc5c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c([2H])c2c1[2H].
What is the InChIKey of 1,2,3,4,5,6,7,8,9-nonadeuterio-10-phenanthren-3-ylanthracene?
The InChIKey is SCNBZWFFVGFRTK-XVBCYZGOSA-N. The full InChI is InChI=1S/C28H18/c1-4-10-24-19(7-1)13-14-20-15-16-23(18-27(20)24)28-25-11-5-2-8-21(25)17-22-9-3-6-12-26(22)28/h1-18H/i2D,3D,5D,6D,8D,9D,11D,12D,17D.
What are the key properties of 1,2,3,4,5,6,7,8,9-nonadeuterio-10-phenanthren-3-ylanthracene?
1,2,3,4,5,6,7,8,9-nonadeuterio-10-phenanthren-3-ylanthracene has a molecular weight of 363.51 g/mol, XLogP of 7.97, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8,9-nonadeuterio-10-phenanthren-3-ylanthracene is sourced from PubChem (CID 155650649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).