5,6,7,8-tetradeuterio-N,N-dimethyl-9-phenyl-10-[4-(2-phenyldibenzofuran-1-yl)phenyl]anthracen-2-amine

C46H33NO — CID 165170010

IUPAC5,6,7,8-tetradeuterio-N,N-dimethyl-9-phenyl-10-[4-(2-phenyldibenzofuran-1-yl)phenyl]anthracen-2-amine
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccccc3)c3cc(N(C)C)ccc3c(-c3ccc(-c4c(-c5ccccc5)ccc5oc6ccccc6c45)cc3)c2c1[2H]
InChIInChI=1S/C46H33NO/c1-47(2)34-25-26-38-40(29-34)44(31-15-7-4-8-16-31)37-18-10-9-17-36(37)43(38)32-21-23-33(24-22-32)45-35(30-13-5-3-6-14-30)27-28-42-46(45)39-19-11-12-20-41(39)48-42/h3-29H,1-2H3/i9D,10D,17D,18D
InChIKeyKJCVCINEARRRQN-DQRDBBFKSA-N
MW619.80 g/mol
LogP12.63
Rot. Bonds5

About 5,6,7,8-tetradeuterio-N,N-dimethyl-9-phenyl-10-[4-(2-phenyldibenzofuran-1-yl)phenyl]anthracen-2-amine

5,6,7,8-tetradeuterio-N,N-dimethyl-9-phenyl-10-[4-(2-phenyldibenzofuran-1-yl)phenyl]anthracen-2-amine (PubChem CID 165170010) has the molecular formula C46H33NO and a molecular weight of 619.80 g/mol. Its IUPAC name is 5,6,7,8-tetradeuterio-N,N-dimethyl-9-phenyl-10-[4-(2-phenyldibenzofuran-1-yl)phenyl]anthracen-2-amine.

Molecular Properties

Compound Name5,6,7,8-tetradeuterio-N,N-dimethyl-9-phenyl-10-[4-(2-phenyldibenzofuran-1-yl)phenyl]anthracen-2-amine
PubChem CID165170010
Molecular FormulaC46H33NO
Molecular Weight619.80 g/mol
Exact Mass619.28
IUPAC Name5,6,7,8-tetradeuterio-N,N-dimethyl-9-phenyl-10-[4-(2-phenyldibenzofuran-1-yl)phenyl]anthracen-2-amine
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccccc3)c3cc(N(C)C)ccc3c(-c3ccc(-c4c(-c5ccccc5)ccc5oc6ccccc6c45)cc3)c2c1[2H]
InChIInChI=1S/C46H33NO/c1-47(2)34-25-26-38-40(29-34)44(31-15-7-4-8-16-31)37-18-10-9-17-36(37)43(38)32-21-23-33(24-22-32)45-35(30-13-5-3-6-14-30)27-28-42-46(45)39-19-11-12-20-41(39)48-42/h3-29H,1-2H3/i9D,10D,17D,18D
InChIKeyKJCVCINEARRRQN-DQRDBBFKSA-N
XLogP12.63
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.80
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenyldibenzofuran
CID 140831320
1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-phenyldibenzofuran;1-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167659493
1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2-(2-phenylphenyl)dibenzofuran
CID 165169779
1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662227
1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-2-phenyldibenzofuran
CID 165169817
1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 153474897
2-(3,5-diphenylphenyl)-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 134164763
1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[3,2-e][1]benzofuran
CID 176744305
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran
CID 153436479
1-[7-(2,3,4,5,6-pentadeuteriophenyl)-9,10-diphenylanthracen-2-yl]dibenzofuran
CID 168795926
1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170653669
1-phenyl-2-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170653985

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetradeuterio-N,N-dimethyl-9-phenyl-10-[4-(2-phenyldibenzofuran-1-yl)phenyl]anthracen-2-amine?
The IUPAC name of 5,6,7,8-tetradeuterio-N,N-dimethyl-9-phenyl-10-[4-(2-phenyldibenzofuran-1-yl)phenyl]anthracen-2-amine (CID 165170010) is 5,6,7,8-tetradeuterio-N,N-dimethyl-9-phenyl-10-[4-(2-phenyldibenzofuran-1-yl)phenyl]anthracen-2-amine.
What is the SMILES notation for 5,6,7,8-tetradeuterio-N,N-dimethyl-9-phenyl-10-[4-(2-phenyldibenzofuran-1-yl)phenyl]anthracen-2-amine?
The canonical SMILES for 5,6,7,8-tetradeuterio-N,N-dimethyl-9-phenyl-10-[4-(2-phenyldibenzofuran-1-yl)phenyl]anthracen-2-amine is [2H]c1c([2H])c([2H])c2c(-c3ccccc3)c3cc(N(C)C)ccc3c(-c3ccc(-c4c(-c5ccccc5)ccc5oc6ccccc6c45)cc3)c2c1[2H].
What is the InChIKey of 5,6,7,8-tetradeuterio-N,N-dimethyl-9-phenyl-10-[4-(2-phenyldibenzofuran-1-yl)phenyl]anthracen-2-amine?
The InChIKey is KJCVCINEARRRQN-DQRDBBFKSA-N. The full InChI is InChI=1S/C46H33NO/c1-47(2)34-25-26-38-40(29-34)44(31-15-7-4-8-16-31)37-18-10-9-17-36(37)43(38)32-21-23-33(24-22-32)45-35(30-13-5-3-6-14-30)27-28-42-46(45)39-19-11-12-20-41(39)48-42/h3-29H,1-2H3/i9D,10D,17D,18D.
What are the key properties of 5,6,7,8-tetradeuterio-N,N-dimethyl-9-phenyl-10-[4-(2-phenyldibenzofuran-1-yl)phenyl]anthracen-2-amine?
5,6,7,8-tetradeuterio-N,N-dimethyl-9-phenyl-10-[4-(2-phenyldibenzofuran-1-yl)phenyl]anthracen-2-amine has a molecular weight of 619.80 g/mol, XLogP of 12.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetradeuterio-N,N-dimethyl-9-phenyl-10-[4-(2-phenyldibenzofuran-1-yl)phenyl]anthracen-2-amine is sourced from PubChem (CID 165170010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).