N-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine

C54H33NOS — CID 176821102

IUPACN-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine
SMILESc1ccc2c(-c3ccc(N(c4ccc(-c5cccc6sc7ccccc7c56)cc4)c4ccc5ccc6ccccc6c5c4)c4c3oc3ccccc34)cccc2c1
InChIInChI=1S/C54H33NOS/c1-3-14-40-34(11-1)13-9-19-43(40)44-31-32-48(53-45-16-5-7-20-49(45)56-54(44)53)55(39-30-27-37-24-23-35-12-2-4-15-41(35)47(37)33-39)38-28-25-36(26-29-38)42-18-10-22-51-52(42)46-17-6-8-21-50(46)57-51/h1-33H
InChIKeyANWSSJNAQVNVIB-UHFFFAOYSA-N
MW743.93 g/mol
LogP16.22
Rot. Bonds5

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

N-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine (PubChem CID 176821102) has the molecular formula C54H33NOS and a molecular weight of 743.93 g/mol. Its IUPAC name is N-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine
PubChem CID176821102
Molecular FormulaC54H33NOS
Molecular Weight743.93 g/mol
Exact Mass743.23
IUPAC NameN-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine
SMILESc1ccc2c(-c3ccc(N(c4ccc(-c5cccc6sc7ccccc7c56)cc4)c4ccc5ccc6ccccc6c5c4)c4c3oc3ccccc34)cccc2c1
InChIInChI=1S/C54H33NOS/c1-3-14-40-34(11-1)13-9-19-43(40)44-31-32-48(53-45-16-5-7-20-49(45)56-54(44)53)55(39-30-27-37-24-23-35-12-2-4-15-41(35)47(37)33-39)38-28-25-36(26-29-38)42-18-10-22-51-52(42)46-17-6-8-21-50(46)57-51/h1-33H
InChIKeyANWSSJNAQVNVIB-UHFFFAOYSA-N
XLogP16.22
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.93
LogP ≤ 516.22
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

N-(4-dibenzothiophen-1-ylphenyl)-N-phenanthren-3-yl-4-phenyldibenzofuran-1-amine
CID 176820910
N-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-N-phenanthren-1-yldibenzofuran-1-amine
CID 176820966
N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-4-naphthalen-1-yl-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzofuran-1-amine
CID 168847999
4-naphthalen-1-yl-N-phenanthren-3-yl-N-(4-phenanthren-3-ylphenyl)dibenzofuran-1-amine
CID 176820935
N-dibenzothiophen-2-yl-4-naphthalen-1-yl-N-phenanthren-2-yldibenzofuran-1-amine
CID 176820541
N-dibenzothiophen-1-yl-4-naphthalen-1-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069291
4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)-N-phenanthren-2-yldibenzofuran-1-amine
CID 176820794
N-dibenzothiophen-4-yl-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine
CID 176820668
N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-yl-1-phenyldibenzofuran-4-amine
CID 168809995
N-phenanthren-3-yl-N-[4-(6-phenyldibenzofuran-1-yl)phenyl]-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176821320
N-phenanthren-3-yl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820620
N-phenanthren-3-yl-N,4-bis(4-phenylphenyl)dibenzofuran-1-amine
CID 176820694

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine?
The IUPAC name of N-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine (CID 176821102) is N-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine.
What is the SMILES notation for N-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine?
The canonical SMILES for N-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine is c1ccc2c(-c3ccc(N(c4ccc(-c5cccc6sc7ccccc7c56)cc4)c4ccc5ccc6ccccc6c5c4)c4c3oc3ccccc34)cccc2c1.
What is the InChIKey of N-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine?
The InChIKey is ANWSSJNAQVNVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33NOS/c1-3-14-40-34(11-1)13-9-19-43(40)44-31-32-48(53-45-16-5-7-20-49(45)56-54(44)53)55(39-30-27-37-24-23-35-12-2-4-15-41(35)47(37)33-39)38-28-25-36(26-29-38)42-18-10-22-51-52(42)46-17-6-8-21-50(46)57-51/h1-33H.
What are the key properties of N-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine?
N-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine has a molecular weight of 743.93 g/mol, XLogP of 16.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine is sourced from PubChem (CID 176821102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).