2,3,4,5-tetradeuterio-6-[10-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]phenol

C36H26O — CID 169044138

IUPAC2,3,4,5-tetradeuterio-6-[10-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]phenol
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(C3=CCC(c4cccc5ccccc45)C=C3)c3ccccc23)c(O)c1[2H]
InChIInChI=1S/C36H26O/c37-34-19-8-7-17-33(34)36-31-15-5-3-13-29(31)35(30-14-4-6-16-32(30)36)26-22-20-25(21-23-26)28-18-9-11-24-10-1-2-12-27(24)28/h1-20,22-23,25,37H,21H2/i7D,8D,17D,19D
InChIKeyGOXPVPUVNMFMSL-VULHDTPVSA-N
MW478.63 g/mol
LogP9.65
Rot. Bonds3

About 2,3,4,5-tetradeuterio-6-[10-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]phenol

2,3,4,5-tetradeuterio-6-[10-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]phenol (PubChem CID 169044138) has the molecular formula C36H26O and a molecular weight of 478.63 g/mol. Its IUPAC name is 2,3,4,5-tetradeuterio-6-[10-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]phenol.

Molecular Properties

Compound Name2,3,4,5-tetradeuterio-6-[10-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]phenol
PubChem CID169044138
Molecular FormulaC36H26O
Molecular Weight478.63 g/mol
Exact Mass478.22
IUPAC Name2,3,4,5-tetradeuterio-6-[10-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]phenol
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(C3=CCC(c4cccc5ccccc45)C=C3)c3ccccc23)c(O)c1[2H]
InChIInChI=1S/C36H26O/c37-34-19-8-7-17-33(34)36-31-15-5-3-13-29(31)35(30-14-4-6-16-32(30)36)26-22-20-25(21-23-26)28-18-9-11-24-10-1-2-12-27(24)28/h1-20,22-23,25,37H,21H2/i7D,8D,17D,19D
InChIKeyGOXPVPUVNMFMSL-VULHDTPVSA-N
XLogP9.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetradeuterio-6-[10-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]phenol?
The IUPAC name of 2,3,4,5-tetradeuterio-6-[10-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]phenol (CID 169044138) is 2,3,4,5-tetradeuterio-6-[10-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]phenol.
What is the SMILES notation for 2,3,4,5-tetradeuterio-6-[10-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]phenol?
The canonical SMILES for 2,3,4,5-tetradeuterio-6-[10-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]phenol is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(C3=CCC(c4cccc5ccccc45)C=C3)c3ccccc23)c(O)c1[2H].
What is the InChIKey of 2,3,4,5-tetradeuterio-6-[10-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]phenol?
The InChIKey is GOXPVPUVNMFMSL-VULHDTPVSA-N. The full InChI is InChI=1S/C36H26O/c37-34-19-8-7-17-33(34)36-31-15-5-3-13-29(31)35(30-14-4-6-16-32(30)36)26-22-20-25(21-23-26)28-18-9-11-24-10-1-2-12-27(24)28/h1-20,22-23,25,37H,21H2/i7D,8D,17D,19D.
What are the key properties of 2,3,4,5-tetradeuterio-6-[10-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]phenol?
2,3,4,5-tetradeuterio-6-[10-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]phenol has a molecular weight of 478.63 g/mol, XLogP of 9.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetradeuterio-6-[10-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]phenol is sourced from PubChem (CID 169044138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).