N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-6-phenyldibenzofuran-4-amine

C62H39NOS — CID 167396879

IUPACN-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-6-phenyldibenzofuran-4-amine
SMILESc1ccc(-c2cccc3c2oc2c(N(c4ccc(-c5ccc(-c6cccc7sc8ccccc8c67)cc5)cc4)c4ccc(-c5cc6ccccc6c6ccccc56)cc4)cccc23)cc1
InChIInChI=1S/C62H39NOS/c1-2-13-42(14-3-1)50-21-10-22-53-54-23-11-24-57(62(54)64-61(50)53)63(47-37-33-44(34-38-47)56-39-45-15-4-5-16-48(45)51-17-6-7-18-52(51)56)46-35-31-41(32-36-46)40-27-29-43(30-28-40)49-20-12-26-59-60(49)55-19-8-9-25-58(55)65-59/h1-39H
InChIKeyYHPQDFUDHDEQBR-UHFFFAOYSA-N
MW846.07 g/mol
LogP18.40
Rot. Bonds7

About N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-6-phenyldibenzofuran-4-amine

N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-6-phenyldibenzofuran-4-amine (PubChem CID 167396879) has the molecular formula C62H39NOS and a molecular weight of 846.07 g/mol. Its IUPAC name is N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-6-phenyldibenzofuran-4-amine.

Molecular Properties

Compound NameN-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-6-phenyldibenzofuran-4-amine
PubChem CID167396879
Molecular FormulaC62H39NOS
Molecular Weight846.07 g/mol
Exact Mass845.28
IUPAC NameN-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-6-phenyldibenzofuran-4-amine
SMILESc1ccc(-c2cccc3c2oc2c(N(c4ccc(-c5ccc(-c6cccc7sc8ccccc8c67)cc5)cc4)c4ccc(-c5cc6ccccc6c6ccccc56)cc4)cccc23)cc1
InChIInChI=1S/C62H39NOS/c1-2-13-42(14-3-1)50-21-10-22-53-54-23-11-24-57(62(54)64-61(50)53)63(47-37-33-44(34-38-47)56-39-45-15-4-5-16-48(45)51-17-6-7-18-52(51)56)46-35-31-41(32-36-46)40-27-29-43(30-28-40)49-20-12-26-59-60(49)55-19-8-9-25-58(55)65-59/h1-39H
InChIKeyYHPQDFUDHDEQBR-UHFFFAOYSA-N
XLogP18.40
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.07
LogP ≤ 518.40
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,N-bis(4-phenanthren-9-ylphenyl)-6-phenyldibenzofuran-4-amine
CID 142614505
N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-9-amine
CID 168805258
N-dibenzothiophen-2-yl-6-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 167396326
N-(4-dibenzothiophen-2-ylphenyl)-6-phenyl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 167397670
N-dibenzothiophen-4-yl-N-(4-dibenzothiophen-1-ylphenyl)-6-phenyldibenzofuran-4-amine
CID 167396325
N-dibenzothiophen-2-yl-N-(4-naphthalen-2-ylphenyl)-6-phenyldibenzofuran-4-amine
CID 167396444
N-(4-dibenzofuran-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-6-phenyldibenzofuran-4-amine
CID 167397171
4-dibenzothiophen-1-yl-N-phenyl-N-[4-(10-phenylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]aniline
CID 167402076
N-(4-phenanthren-9-ylphenyl)-6-phenyl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-8-amine
CID 130289864
N-(3-dibenzothiophen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine
CID 149256598
N-(4-dibenzothiophen-3-ylphenyl)-6-phenyl-N-(6-phenylnaphthalen-2-yl)dibenzofuran-4-amine
CID 167397227
N-phenanthren-2-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-1-amine
CID 168805268

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-6-phenyldibenzofuran-4-amine?
The IUPAC name of N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-6-phenyldibenzofuran-4-amine (CID 167396879) is N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-6-phenyldibenzofuran-4-amine.
What is the SMILES notation for N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-6-phenyldibenzofuran-4-amine?
The canonical SMILES for N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-6-phenyldibenzofuran-4-amine is c1ccc(-c2cccc3c2oc2c(N(c4ccc(-c5ccc(-c6cccc7sc8ccccc8c67)cc5)cc4)c4ccc(-c5cc6ccccc6c6ccccc56)cc4)cccc23)cc1.
What is the InChIKey of N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-6-phenyldibenzofuran-4-amine?
The InChIKey is YHPQDFUDHDEQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39NOS/c1-2-13-42(14-3-1)50-21-10-22-53-54-23-11-24-57(62(54)64-61(50)53)63(47-37-33-44(34-38-47)56-39-45-15-4-5-16-48(45)51-17-6-7-18-52(51)56)46-35-31-41(32-36-46)40-27-29-43(30-28-40)49-20-12-26-59-60(49)55-19-8-9-25-58(55)65-59/h1-39H.
What are the key properties of N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-6-phenyldibenzofuran-4-amine?
N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-6-phenyldibenzofuran-4-amine has a molecular weight of 846.07 g/mol, XLogP of 18.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-6-phenyldibenzofuran-4-amine is sourced from PubChem (CID 167396879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).