1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,7,8,9,10-octadeuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenanthren-3-yl]-10-phenylanthracene

C54H34 — CID 177089206

IUPAC1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,7,8,9,10-octadeuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenanthren-3-yl]-10-phenylanthracene
SMILES[2H]c1c([2H])c([2H])c2c(-c3c([2H])c([2H])c4c([2H])c([2H])c5c([2H])c([2H])c(-c6c7c([2H])c([2H])c([2H])c([2H])c7c(-c7ccccc7)c7c([2H])c([2H])c([2H])c([2H])c67)c([2H])c5c4c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
InChIInChI=1S/C54H34/c1-3-15-37(16-4-1)51-41-19-7-11-23-45(41)53(46-24-12-8-20-42(46)51)39-31-29-35-27-28-36-30-32-40(34-50(36)49(35)33-39)54-47-25-13-9-21-43(47)52(38-17-5-2-6-18-38)44-22-10-14-26-48(44)54/h1-34H/i7D,8D,9D,10D,11D,12D,13D,14D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D
InChIKeyKAZVGQLFSPAVFU-SCCDYHJFSA-N
MW707.01 g/mol
LogP15.27
Rot. Bonds4

About 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,7,8,9,10-octadeuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenanthren-3-yl]-10-phenylanthracene

1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,7,8,9,10-octadeuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenanthren-3-yl]-10-phenylanthracene (PubChem CID 177089206) has the molecular formula C54H34 and a molecular weight of 707.01 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,7,8,9,10-octadeuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenanthren-3-yl]-10-phenylanthracene.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,7,8,9,10-octadeuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenanthren-3-yl]-10-phenylanthracene
PubChem CID177089206
Molecular FormulaC54H34
Molecular Weight707.01 g/mol
Exact Mass706.42
IUPAC Name1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,7,8,9,10-octadeuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenanthren-3-yl]-10-phenylanthracene
SMILES[2H]c1c([2H])c([2H])c2c(-c3c([2H])c([2H])c4c([2H])c([2H])c5c([2H])c([2H])c(-c6c7c([2H])c([2H])c([2H])c([2H])c7c(-c7ccccc7)c7c([2H])c([2H])c([2H])c([2H])c67)c([2H])c5c4c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
InChIInChI=1S/C54H34/c1-3-15-37(16-4-1)51-41-19-7-11-23-45(41)53(46-24-12-8-20-42(46)51)39-31-29-35-27-28-36-30-32-40(34-50(36)49(35)33-39)54-47-25-13-9-21-43(47)52(38-17-5-2-6-18-38)44-22-10-14-26-48(44)54/h1-34H/i7D,8D,9D,10D,11D,12D,13D,14D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D
InChIKeyKAZVGQLFSPAVFU-SCCDYHJFSA-N
XLogP15.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.01
LogP ≤ 515.27
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'}

Analyze 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,7,8,9,10-octadeuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenanthren-3-yl]-10-phenylanthracene with MolForge

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Related Compounds

1,2,3,4,5,6,7,8,9-nonadeuterio-10-phenylanthracene
CID 153473515
1,2,3,4,6,7,9-heptadeuterio-8-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 158009382
9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracene
CID 153436434
1,2,3,4,5,6,8-heptadeuterio-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-7-phenylanthracene
CID 155641783
1,3,4-trideuterio-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 176786288
1,2,3,4,5,6,8-heptadeuterio-7,9-diphenyl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 155641577
1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 167406674
1,2,3,4,5,7,8,9-octadeuterio-6-naphthalen-1-yl-10-(10-phenylanthracen-9-yl)phenanthrene
CID 171415310
1,2,3,4,5,6,8-heptadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-naphthalen-1-yl-7-phenylanthracene
CID 155641892
1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-phenyl-7-(4-phenylnaphthalen-1-yl)anthracene
CID 167425230
1,2,3,4,5,6,7-heptadeuterio-10-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 166571661
1,2,3,4,5,6,8,9,10-nonadeuterio-7-[1,2,3,4,6,7,8-heptadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenanthrene
CID 166571573

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,7,8,9,10-octadeuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenanthren-3-yl]-10-phenylanthracene?
The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,7,8,9,10-octadeuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenanthren-3-yl]-10-phenylanthracene (CID 177089206) is 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,7,8,9,10-octadeuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenanthren-3-yl]-10-phenylanthracene.
What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,7,8,9,10-octadeuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenanthren-3-yl]-10-phenylanthracene?
The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,7,8,9,10-octadeuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenanthren-3-yl]-10-phenylanthracene is [2H]c1c([2H])c([2H])c2c(-c3c([2H])c([2H])c4c([2H])c([2H])c5c([2H])c([2H])c(-c6c7c([2H])c([2H])c([2H])c([2H])c7c(-c7ccccc7)c7c([2H])c([2H])c([2H])c([2H])c67)c([2H])c5c4c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H].
What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,7,8,9,10-octadeuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenanthren-3-yl]-10-phenylanthracene?
The InChIKey is KAZVGQLFSPAVFU-SCCDYHJFSA-N. The full InChI is InChI=1S/C54H34/c1-3-15-37(16-4-1)51-41-19-7-11-23-45(41)53(46-24-12-8-20-42(46)51)39-31-29-35-27-28-36-30-32-40(34-50(36)49(35)33-39)54-47-25-13-9-21-43(47)52(38-17-5-2-6-18-38)44-22-10-14-26-48(44)54/h1-34H/i7D,8D,9D,10D,11D,12D,13D,14D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D.
What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,7,8,9,10-octadeuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenanthren-3-yl]-10-phenylanthracene?
1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,7,8,9,10-octadeuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenanthren-3-yl]-10-phenylanthracene has a molecular weight of 707.01 g/mol, XLogP of 15.27, 4 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-octadeuterio-9-[1,2,4,5,7,8,9,10-octadeuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenanthren-3-yl]-10-phenylanthracene is sourced from PubChem (CID 177089206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).