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

C50H31NOS — CID 176820910

IUPACN-(4-dibenzothiophen-1-ylphenyl)-N-phenanthren-3-yl-4-phenyldibenzofuran-1-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cccc5sc6ccccc6c45)cc3)c3ccc4ccc5ccccc5c4c3)c3c2oc2ccccc23)cc1
InChIInChI=1S/C50H31NOS/c1-2-11-32(12-3-1)40-29-30-44(49-41-15-6-8-18-45(41)52-50(40)49)51(37-28-25-35-22-21-33-13-4-5-14-38(33)43(35)31-37)36-26-23-34(24-27-36)39-17-10-20-47-48(39)42-16-7-9-19-46(42)53-47/h1-31H
InChIKeyHJBFSAKNUDOUTI-UHFFFAOYSA-N
MW693.87 g/mol
LogP15.06
Rot. Bonds5

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

N-(4-dibenzothiophen-1-ylphenyl)-N-phenanthren-3-yl-4-phenyldibenzofuran-1-amine (PubChem CID 176820910) has the molecular formula C50H31NOS and a molecular weight of 693.87 g/mol. Its IUPAC name is N-(4-dibenzothiophen-1-ylphenyl)-N-phenanthren-3-yl-4-phenyldibenzofuran-1-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-1-ylphenyl)-N-phenanthren-3-yl-4-phenyldibenzofuran-1-amine
PubChem CID176820910
Molecular FormulaC50H31NOS
Molecular Weight693.87 g/mol
Exact Mass693.21
IUPAC NameN-(4-dibenzothiophen-1-ylphenyl)-N-phenanthren-3-yl-4-phenyldibenzofuran-1-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cccc5sc6ccccc6c45)cc3)c3ccc4ccc5ccccc5c4c3)c3c2oc2ccccc23)cc1
InChIInChI=1S/C50H31NOS/c1-2-11-32(12-3-1)40-29-30-44(49-41-15-6-8-18-45(41)52-50(40)49)51(37-28-25-35-22-21-33-13-4-5-14-38(33)43(35)31-37)36-26-23-34(24-27-36)39-17-10-20-47-48(39)42-16-7-9-19-46(42)53-47/h1-31H
InChIKeyHJBFSAKNUDOUTI-UHFFFAOYSA-N
XLogP15.06
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.87
LogP ≤ 515.06
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)-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine
CID 176821102
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-bis(4-phenylphenyl)dibenzofuran-1-amine
CID 176820694
N-phenanthren-3-yl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820620
N-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yl-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176821403
N-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-N-phenanthren-1-yldibenzofuran-1-amine
CID 176820966
N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-yl-1-phenyldibenzofuran-4-amine
CID 168809995
N-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820649
N-dibenzothiophen-3-yl-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine
CID 176821400
N-(4-dibenzofuran-4-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)naphthalen-1-amine
CID 170676842
N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-4-naphthalen-1-yl-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzofuran-1-amine
CID 168847999
N-dibenzothiophen-1-yl-4-naphthalen-1-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069291

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-1-ylphenyl)-N-phenanthren-3-yl-4-phenyldibenzofuran-1-amine?
The IUPAC name of N-(4-dibenzothiophen-1-ylphenyl)-N-phenanthren-3-yl-4-phenyldibenzofuran-1-amine (CID 176820910) is N-(4-dibenzothiophen-1-ylphenyl)-N-phenanthren-3-yl-4-phenyldibenzofuran-1-amine.
What is the SMILES notation for N-(4-dibenzothiophen-1-ylphenyl)-N-phenanthren-3-yl-4-phenyldibenzofuran-1-amine?
The canonical SMILES for N-(4-dibenzothiophen-1-ylphenyl)-N-phenanthren-3-yl-4-phenyldibenzofuran-1-amine is c1ccc(-c2ccc(N(c3ccc(-c4cccc5sc6ccccc6c45)cc3)c3ccc4ccc5ccccc5c4c3)c3c2oc2ccccc23)cc1.
What is the InChIKey of N-(4-dibenzothiophen-1-ylphenyl)-N-phenanthren-3-yl-4-phenyldibenzofuran-1-amine?
The InChIKey is HJBFSAKNUDOUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31NOS/c1-2-11-32(12-3-1)40-29-30-44(49-41-15-6-8-18-45(41)52-50(40)49)51(37-28-25-35-22-21-33-13-4-5-14-38(33)43(35)31-37)36-26-23-34(24-27-36)39-17-10-20-47-48(39)42-16-7-9-19-46(42)53-47/h1-31H.
What are the key properties of N-(4-dibenzothiophen-1-ylphenyl)-N-phenanthren-3-yl-4-phenyldibenzofuran-1-amine?
N-(4-dibenzothiophen-1-ylphenyl)-N-phenanthren-3-yl-4-phenyldibenzofuran-1-amine has a molecular weight of 693.87 g/mol, XLogP of 15.06, 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)-N-phenanthren-3-yl-4-phenyldibenzofuran-1-amine is sourced from PubChem (CID 176820910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).