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N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

C52H34N2O — CID 171737415

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[3-(9-phenylcarbazol-4-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
SMILES[2H]c1c([2H])c(N(c2cccc(-c3cccc4c3c3ccccc3n4-c3ccccc3)c2)c2cccc3oc4c5ccccc5ccc4c23)c([2H])c([2H])c1-c1ccccc1
InChIInChI=1S/C52H34N2O/c1-3-14-35(15-4-1)36-28-31-40(32-29-36)53(48-26-13-27-49-51(48)45-33-30-37-16-7-8-21-43(37)52(45)55-49)41-20-11-17-38(34-41)42-23-12-25-47-50(42)44-22-9-10-24-46(44)54(47)39-18-5-2-6-19-39/h1-34H/i28D,29D,31D,32D
InChIKeyVEBLPPZWRSXKRS-NWHQXXNZSA-N
MW706.88 g/mol
LogP14.64
Rot. Bonds6

About N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (PubChem CID 171737415) has the molecular formula C52H34N2O and a molecular weight of 706.88 g/mol. Its IUPAC name is N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

Molecular Properties

Compound NameN-[3-(9-phenylcarbazol-4-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
PubChem CID171737415
Molecular FormulaC52H34N2O
Molecular Weight706.88 g/mol
Exact Mass706.29
IUPAC NameN-[3-(9-phenylcarbazol-4-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
SMILES[2H]c1c([2H])c(N(c2cccc(-c3cccc4c3c3ccccc3n4-c3ccccc3)c2)c2cccc3oc4c5ccccc5ccc4c23)c([2H])c([2H])c1-c1ccccc1
InChIInChI=1S/C52H34N2O/c1-3-14-35(15-4-1)36-28-31-40(32-29-36)53(48-26-13-27-49-51(48)45-33-30-37-16-7-8-21-43(37)52(45)55-49)41-20-11-17-38(34-41)42-23-12-25-47-50(42)44-22-9-10-24-46(44)54(47)39-18-5-2-6-19-39/h1-34H/i28D,29D,31D,32D
InChIKeyVEBLPPZWRSXKRS-NWHQXXNZSA-N
XLogP14.64
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.88
LogP ≤ 514.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
The IUPAC name of N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (CID 171737415) is N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.
What is the SMILES notation for N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
The canonical SMILES for N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is [2H]c1c([2H])c(N(c2cccc(-c3cccc4c3c3ccccc3n4-c3ccccc3)c2)c2cccc3oc4c5ccccc5ccc4c23)c([2H])c([2H])c1-c1ccccc1.
What is the InChIKey of N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
The InChIKey is VEBLPPZWRSXKRS-NWHQXXNZSA-N. The full InChI is InChI=1S/C52H34N2O/c1-3-14-35(15-4-1)36-28-31-40(32-29-36)53(48-26-13-27-49-51(48)45-33-30-37-16-7-8-21-43(37)52(45)55-49)41-20-11-17-38(34-41)42-23-12-25-47-50(42)44-22-9-10-24-46(44)54(47)39-18-5-2-6-19-39/h1-34H/i28D,29D,31D,32D.
What are the key properties of N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine has a molecular weight of 706.88 g/mol, XLogP of 14.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is sourced from PubChem (CID 171737415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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