N-dibenzothiophen-4-yl-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine

C48H29NOS — CID 176820668

IUPACN-dibenzothiophen-4-yl-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine
SMILESc1ccc2c(-c3ccc(N(c4ccc5ccc6ccccc6c5c4)c4cccc5c4sc4ccccc45)c4c3oc3ccccc34)cccc2c1
InChIInChI=1S/C48H29NOS/c1-3-14-34-30(11-1)13-9-18-36(34)38-27-28-42(46-40-17-5-7-21-44(40)50-47(38)46)49(43-20-10-19-39-37-16-6-8-22-45(37)51-48(39)43)33-26-25-32-24-23-31-12-2-4-15-35(31)41(32)29-33/h1-29H
InChIKeyDIAZVWDWNGVUKI-UHFFFAOYSA-N
MW667.83 g/mol
LogP14.55
Rot. Bonds4

About N-dibenzothiophen-4-yl-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine

N-dibenzothiophen-4-yl-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine (PubChem CID 176820668) has the molecular formula C48H29NOS and a molecular weight of 667.83 g/mol. Its IUPAC name is N-dibenzothiophen-4-yl-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine.

Molecular Properties

Compound NameN-dibenzothiophen-4-yl-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine
PubChem CID176820668
Molecular FormulaC48H29NOS
Molecular Weight667.83 g/mol
Exact Mass667.20
IUPAC NameN-dibenzothiophen-4-yl-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine
SMILESc1ccc2c(-c3ccc(N(c4ccc5ccc6ccccc6c5c4)c4cccc5c4sc4ccccc45)c4c3oc3ccccc34)cccc2c1
InChIInChI=1S/C48H29NOS/c1-3-14-34-30(11-1)13-9-18-36(34)38-27-28-42(46-40-17-5-7-21-44(40)50-47(38)46)49(43-20-10-19-39-37-16-6-8-22-45(37)51-48(39)43)33-26-25-32-24-23-31-12-2-4-15-35(31)41(32)29-33/h1-29H
InChIKeyDIAZVWDWNGVUKI-UHFFFAOYSA-N
XLogP14.55
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.83
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-naphthalen-1-yl-N-phenanthren-3-yl-N-(6-phenyldibenzothiophen-4-yl)dibenzofuran-1-amine
CID 176820868
N-dibenzothiophen-4-yl-4-naphthalen-1-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069412
N-dibenzothiophen-2-yl-4-naphthalen-1-yl-N-phenanthren-2-yldibenzofuran-1-amine
CID 176820541
N-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine
CID 176821102
4-(2-dibenzothiophen-4-ylphenyl)-N-naphthalen-1-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 176824657
N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-yl-1-phenyldibenzofuran-4-amine
CID 168809995
4-naphthalen-1-yl-N-naphthalen-2-yl-N-phenanthren-1-yldibenzofuran-1-amine
CID 176820677
4-naphthalen-1-yl-N-phenanthren-3-yl-N-(4-phenanthren-3-ylphenyl)dibenzofuran-1-amine
CID 176820935
N-dibenzothiophen-3-yl-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine
CID 176821400
4-naphthalen-1-yl-N-phenanthren-3-yl-N-(6-phenyldibenzothiophen-4-yl)dibenzothiophen-1-amine
CID 176820964
N-dibenzothiophen-1-yl-4-naphthalen-1-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069291
N-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-N-phenanthren-1-yldibenzofuran-1-amine
CID 176820966

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-4-yl-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine?
The IUPAC name of N-dibenzothiophen-4-yl-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine (CID 176820668) is N-dibenzothiophen-4-yl-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine.
What is the SMILES notation for N-dibenzothiophen-4-yl-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine?
The canonical SMILES for N-dibenzothiophen-4-yl-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine is c1ccc2c(-c3ccc(N(c4ccc5ccc6ccccc6c5c4)c4cccc5c4sc4ccccc45)c4c3oc3ccccc34)cccc2c1.
What is the InChIKey of N-dibenzothiophen-4-yl-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine?
The InChIKey is DIAZVWDWNGVUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29NOS/c1-3-14-34-30(11-1)13-9-18-36(34)38-27-28-42(46-40-17-5-7-21-44(40)50-47(38)46)49(43-20-10-19-39-37-16-6-8-22-45(37)51-48(39)43)33-26-25-32-24-23-31-12-2-4-15-35(31)41(32)29-33/h1-29H.
What are the key properties of N-dibenzothiophen-4-yl-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine?
N-dibenzothiophen-4-yl-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine has a molecular weight of 667.83 g/mol, XLogP of 14.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-4-yl-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine is sourced from PubChem (CID 176820668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).