N-(4-naphthalen-2-ylphenyl)-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

C48H31NO — CID 171738953

IUPACN-(4-naphthalen-2-ylphenyl)-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
SMILES[2H]c1c([2H])c(-c2cccc3ccccc23)c([2H])c(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2cccc3oc4c5ccccc5ccc4c23)c1[2H]
InChIInChI=1S/C48H31NO/c1-2-13-36-30-37(23-22-32(36)10-1)33-24-27-39(28-25-33)49(40-16-7-15-38(31-40)42-19-8-14-34-11-3-5-17-41(34)42)45-20-9-21-46-47(45)44-29-26-35-12-4-6-18-43(35)48(44)50-46/h1-31H/i7D,15D,16D,31D
InChIKeyYSMRHCUUZVTLEM-BQXCQCJXSA-N
MW641.81 g/mol
LogP13.85
Rot. Bonds5

About N-(4-naphthalen-2-ylphenyl)-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

N-(4-naphthalen-2-ylphenyl)-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (PubChem CID 171738953) has the molecular formula C48H31NO and a molecular weight of 641.81 g/mol. Its IUPAC name is N-(4-naphthalen-2-ylphenyl)-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

Molecular Properties

Compound NameN-(4-naphthalen-2-ylphenyl)-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
PubChem CID171738953
Molecular FormulaC48H31NO
Molecular Weight641.81 g/mol
Exact Mass641.27
IUPAC NameN-(4-naphthalen-2-ylphenyl)-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
SMILES[2H]c1c([2H])c(-c2cccc3ccccc23)c([2H])c(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2cccc3oc4c5ccccc5ccc4c23)c1[2H]
InChIInChI=1S/C48H31NO/c1-2-13-36-30-37(23-22-32(36)10-1)33-24-27-39(28-25-33)49(40-16-7-15-38(31-40)42-19-8-14-34-11-3-5-17-41(34)42)45-20-9-21-46-47(45)44-29-26-35-12-4-6-18-43(35)48(44)50-46/h1-31H/i7D,15D,16D,31D
InChIKeyYSMRHCUUZVTLEM-BQXCQCJXSA-N
XLogP13.85
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.81
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(2,3,4,6-tetradeuterio-5-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171739514
N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171737917
N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171737962
N,N-bis(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 170272791
N-(3-phenylphenyl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171737795
N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171737637
N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171739600
N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171737788
N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171738760
N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171738789
N-(4-naphthalen-2-ylphenyl)-N-(2,3,4,5-tetradeuterio-6-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171737925
N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171737296

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-2-ylphenyl)-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
The IUPAC name of N-(4-naphthalen-2-ylphenyl)-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (CID 171738953) is N-(4-naphthalen-2-ylphenyl)-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.
What is the SMILES notation for N-(4-naphthalen-2-ylphenyl)-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
The canonical SMILES for N-(4-naphthalen-2-ylphenyl)-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is [2H]c1c([2H])c(-c2cccc3ccccc23)c([2H])c(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2cccc3oc4c5ccccc5ccc4c23)c1[2H].
What is the InChIKey of N-(4-naphthalen-2-ylphenyl)-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
The InChIKey is YSMRHCUUZVTLEM-BQXCQCJXSA-N. The full InChI is InChI=1S/C48H31NO/c1-2-13-36-30-37(23-22-32(36)10-1)33-24-27-39(28-25-33)49(40-16-7-15-38(31-40)42-19-8-14-34-11-3-5-17-41(34)42)45-20-9-21-46-47(45)44-29-26-35-12-4-6-18-43(35)48(44)50-46/h1-31H/i7D,15D,16D,31D.
What are the key properties of N-(4-naphthalen-2-ylphenyl)-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
N-(4-naphthalen-2-ylphenyl)-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine has a molecular weight of 641.81 g/mol, XLogP of 13.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphthalen-2-ylphenyl)-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is sourced from PubChem (CID 171738953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).