N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

C58H37NO — CID 171739661

IUPACN-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
SMILES[2H]c1c([2H])c(N(c2c([2H])c([2H])c(-c3cc4ccccc4c4ccccc34)c([2H])c2[2H])c2cccc3oc4c5ccccc5ccc4c23)c([2H])c([2H])c1-c1cccc(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C58H37NO/c1-2-13-42-36-45(24-23-38(42)11-1)44-16-9-15-43(35-44)39-25-30-47(31-26-39)59(55-21-10-22-56-57(55)53-34-29-40-12-3-6-18-50(40)58(53)60-56)48-32-27-41(28-33-48)54-37-46-14-4-5-17-49(46)51-19-7-8-20-52(51)54/h1-37H/i25D,26D,27D,28D,30D,31D,32D,33D
InChIKeyDIMWCSMWCVGMFZ-ZTZIYFLJSA-N
MW771.99 g/mol
LogP16.67
Rot. Bonds6

About N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (PubChem CID 171739661) has the molecular formula C58H37NO and a molecular weight of 771.99 g/mol. Its IUPAC name is N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

Molecular Properties

Compound NameN-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
PubChem CID171739661
Molecular FormulaC58H37NO
Molecular Weight771.99 g/mol
Exact Mass771.34
IUPAC NameN-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
SMILES[2H]c1c([2H])c(N(c2c([2H])c([2H])c(-c3cc4ccccc4c4ccccc34)c([2H])c2[2H])c2cccc3oc4c5ccccc5ccc4c23)c([2H])c([2H])c1-c1cccc(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C58H37NO/c1-2-13-42-36-45(24-23-38(42)11-1)44-16-9-15-43(35-44)39-25-30-47(31-26-39)59(55-21-10-22-56-57(55)53-34-29-40-12-3-6-18-50(40)58(53)60-56)48-32-27-41(28-33-48)54-37-46-14-4-5-17-49(46)51-19-7-8-20-52(51)54/h1-37H/i25D,26D,27D,28D,30D,31D,32D,33D
InChIKeyDIMWCSMWCVGMFZ-ZTZIYFLJSA-N
XLogP16.67
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.99
LogP ≤ 516.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171737811
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
2,3,5,6-tetradeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline
CID 167331165
N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171737914
2,3,5,6-tetradeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-2-yl-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline
CID 167330307
N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171737613
N-(3-naphthalen-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171739244
N-(3-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzofuran-3-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171738556
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
N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(9-phenylcarbazol-3-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171737957
N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171739429
N-[2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171738957

Frequently Asked Questions

What is the IUPAC name of N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
The IUPAC name of N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (CID 171739661) is N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.
What is the SMILES notation for N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
The canonical SMILES for N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is [2H]c1c([2H])c(N(c2c([2H])c([2H])c(-c3cc4ccccc4c4ccccc34)c([2H])c2[2H])c2cccc3oc4c5ccccc5ccc4c23)c([2H])c([2H])c1-c1cccc(-c2ccc3ccccc3c2)c1.
What is the InChIKey of N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
The InChIKey is DIMWCSMWCVGMFZ-ZTZIYFLJSA-N. The full InChI is InChI=1S/C58H37NO/c1-2-13-42-36-45(24-23-38(42)11-1)44-16-9-15-43(35-44)39-25-30-47(31-26-39)59(55-21-10-22-56-57(55)53-34-29-40-12-3-6-18-50(40)58(53)60-56)48-32-27-41(28-33-48)54-37-46-14-4-5-17-49(46)51-19-7-8-20-52(51)54/h1-37H/i25D,26D,27D,28D,30D,31D,32D,33D.
What are the key properties of N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine has a molecular weight of 771.99 g/mol, XLogP of 16.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is sourced from PubChem (CID 171739661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).