N-phenanthren-3-yl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-4-(4-phenylphenyl)dibenzofuran-1-amine

C62H39NOS — CID 176820620

IUPACN-phenanthren-3-yl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-4-(4-phenylphenyl)dibenzofuran-1-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6c5sc5c(-c7ccccc7)cccc56)cc4)c4ccc5ccc6ccccc6c5c4)c4c3oc3ccccc34)cc2)cc1
InChIInChI=1S/C62H39NOS/c1-3-13-40(14-4-1)41-25-27-44(28-26-41)50-37-38-57(59-55-19-9-10-24-58(55)64-60(50)59)63(48-36-33-46-30-29-43-17-7-8-18-49(43)56(46)39-48)47-34-31-45(32-35-47)52-21-12-23-54-53-22-11-20-51(61(53)65-62(52)54)42-15-5-2-6-16-42/h1-39H
InChIKeyGEVFTNIYESPHRJ-UHFFFAOYSA-N
MW846.07 g/mol
LogP18.40
Rot. Bonds7

About N-phenanthren-3-yl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-4-(4-phenylphenyl)dibenzofuran-1-amine

N-phenanthren-3-yl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-4-(4-phenylphenyl)dibenzofuran-1-amine (PubChem CID 176820620) has the molecular formula C62H39NOS and a molecular weight of 846.07 g/mol. Its IUPAC name is N-phenanthren-3-yl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-4-(4-phenylphenyl)dibenzofuran-1-amine.

Molecular Properties

Compound NameN-phenanthren-3-yl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-4-(4-phenylphenyl)dibenzofuran-1-amine
PubChem CID176820620
Molecular FormulaC62H39NOS
Molecular Weight846.07 g/mol
Exact Mass845.28
IUPAC NameN-phenanthren-3-yl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-4-(4-phenylphenyl)dibenzofuran-1-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6c5sc5c(-c7ccccc7)cccc56)cc4)c4ccc5ccc6ccccc6c5c4)c4c3oc3ccccc34)cc2)cc1
InChIInChI=1S/C62H39NOS/c1-3-13-40(14-4-1)41-25-27-44(28-26-41)50-37-38-57(59-55-19-9-10-24-58(55)64-60(50)59)63(48-36-33-46-30-29-43-17-7-8-18-49(43)56(46)39-48)47-34-31-45(32-35-47)52-21-12-23-54-53-22-11-20-51(61(53)65-62(52)54)42-15-5-2-6-16-42/h1-39H
InChIKeyGEVFTNIYESPHRJ-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-phenanthren-3-yl-N,4-bis(4-phenylphenyl)dibenzofuran-1-amine
CID 176820694
N-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yl-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176821403
N-phenanthren-4-yl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820512
N-phenanthren-3-yl-N-[4-(6-phenyldibenzofuran-1-yl)phenyl]-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176821320
4-naphthalen-1-yl-N-phenanthren-3-yl-N-(6-phenyldibenzothiophen-4-yl)dibenzofuran-1-amine
CID 176820868
N-(4-dibenzothiophen-1-ylphenyl)-N-phenanthren-3-yl-4-phenyldibenzofuran-1-amine
CID 176820910
N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-yl-1-phenyldibenzofuran-4-amine
CID 168809995
N-(4-naphthalen-1-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820785
4-naphthalen-1-yl-N-phenanthren-3-yl-N-(4-phenanthren-3-ylphenyl)dibenzofuran-1-amine
CID 176820935
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 155186805
N-phenanthren-3-yl-1-(4-phenyldibenzofuran-1-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 176820600
N,N-di(phenanthren-2-yl)-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820562

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-3-yl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-4-(4-phenylphenyl)dibenzofuran-1-amine?
The IUPAC name of N-phenanthren-3-yl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-4-(4-phenylphenyl)dibenzofuran-1-amine (CID 176820620) is N-phenanthren-3-yl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-4-(4-phenylphenyl)dibenzofuran-1-amine.
What is the SMILES notation for N-phenanthren-3-yl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-4-(4-phenylphenyl)dibenzofuran-1-amine?
The canonical SMILES for N-phenanthren-3-yl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-4-(4-phenylphenyl)dibenzofuran-1-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6c5sc5c(-c7ccccc7)cccc56)cc4)c4ccc5ccc6ccccc6c5c4)c4c3oc3ccccc34)cc2)cc1.
What is the InChIKey of N-phenanthren-3-yl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-4-(4-phenylphenyl)dibenzofuran-1-amine?
The InChIKey is GEVFTNIYESPHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39NOS/c1-3-13-40(14-4-1)41-25-27-44(28-26-41)50-37-38-57(59-55-19-9-10-24-58(55)64-60(50)59)63(48-36-33-46-30-29-43-17-7-8-18-49(43)56(46)39-48)47-34-31-45(32-35-47)52-21-12-23-54-53-22-11-20-51(61(53)65-62(52)54)42-15-5-2-6-16-42/h1-39H.
What are the key properties of N-phenanthren-3-yl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-4-(4-phenylphenyl)dibenzofuran-1-amine?
N-phenanthren-3-yl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-4-(4-phenylphenyl)dibenzofuran-1-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-phenanthren-3-yl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-4-(4-phenylphenyl)dibenzofuran-1-amine is sourced from PubChem (CID 176820620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).