N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-9-amine

C56H35NOS — CID 168805258

IUPACN-(4-dibenzothiophen-1-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-9-amine
SMILESc1ccc(-c2cccc3c2oc2ccc(-c4ccc(N(c5ccc(-c6cccc7sc8ccccc8c67)cc5)c5cc6ccccc6c6ccccc56)cc4)cc23)cc1
InChIInChI=1S/C56H35NOS/c1-2-12-37(13-3-1)45-20-10-21-48-50-34-39(28-33-52(50)58-56(45)48)36-24-29-41(30-25-36)57(51-35-40-14-4-5-15-43(40)46-16-6-7-17-47(46)51)42-31-26-38(27-32-42)44-19-11-23-54-55(44)49-18-8-9-22-53(49)59-54/h1-35H
InChIKeyTULBIHNRHLPDGC-UHFFFAOYSA-N
MW769.97 g/mol
LogP16.73
Rot. Bonds6

About N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-9-amine

N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-9-amine (PubChem CID 168805258) has the molecular formula C56H35NOS and a molecular weight of 769.97 g/mol. Its IUPAC name is N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-9-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-1-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-9-amine
PubChem CID168805258
Molecular FormulaC56H35NOS
Molecular Weight769.97 g/mol
Exact Mass769.24
IUPAC NameN-(4-dibenzothiophen-1-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-9-amine
SMILESc1ccc(-c2cccc3c2oc2ccc(-c4ccc(N(c5ccc(-c6cccc7sc8ccccc8c67)cc5)c5cc6ccccc6c6ccccc56)cc4)cc23)cc1
InChIInChI=1S/C56H35NOS/c1-2-12-37(13-3-1)45-20-10-21-48-50-34-39(28-33-52(50)58-56(45)48)36-24-29-41(30-25-36)57(51-35-40-14-4-5-15-43(40)46-16-6-7-17-47(46)51)42-31-26-38(27-32-42)44-19-11-23-54-55(44)49-18-8-9-22-53(49)59-54/h1-35H
InChIKeyTULBIHNRHLPDGC-UHFFFAOYSA-N
XLogP16.73
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.97
LogP ≤ 516.73
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-phenanthren-2-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-1-amine
CID 168805268
N-(4-dibenzofuran-1-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-1-amine
CID 168805429
N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-6-phenyldibenzofuran-4-amine
CID 167396879
1-phenyl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 168804602
N-dibenzothiophen-1-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzofuran-4-amine
CID 168805096
N-(4-dibenzothiophen-2-ylphenyl)-4-(6-phenyldibenzofuran-2-yl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 168804879
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine
CID 168804904
N-[4-(5-phenylnaphtho[1,2-b][1]benzofuran-8-yl)phenyl]-N-(3-phenylphenyl)phenanthren-9-amine
CID 167143881
N-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]aniline;N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyldibenzothiophen-1-yl)phenyl]phenyl]aniline;4-phenyl-N-[4-[3-(6-phenyldibenzofuran-4-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 158694550
N-(4-dibenzofuran-4-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)naphthalen-1-amine
CID 170676842
N-(4-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]aniline
CID 168805112
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine
CID 176820875

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-9-amine?
The IUPAC name of N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-9-amine (CID 168805258) is N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-9-amine.
What is the SMILES notation for N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-9-amine?
The canonical SMILES for N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-9-amine is c1ccc(-c2cccc3c2oc2ccc(-c4ccc(N(c5ccc(-c6cccc7sc8ccccc8c67)cc5)c5cc6ccccc6c6ccccc56)cc4)cc23)cc1.
What is the InChIKey of N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-9-amine?
The InChIKey is TULBIHNRHLPDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35NOS/c1-2-12-37(13-3-1)45-20-10-21-48-50-34-39(28-33-52(50)58-56(45)48)36-24-29-41(30-25-36)57(51-35-40-14-4-5-15-43(40)46-16-6-7-17-47(46)51)42-31-26-38(27-32-42)44-19-11-23-54-55(44)49-18-8-9-22-53(49)59-54/h1-35H.
What are the key properties of N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-9-amine?
N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-9-amine has a molecular weight of 769.97 g/mol, XLogP of 16.73, 6 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)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-9-amine is sourced from PubChem (CID 168805258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).