N-[4-(4-phenyldibenzofuran-1-yl)phenyl]-N-[4-(6-phenyldibenzothiophen-1-yl)phenyl]phenanthren-1-amine

C62H39NOS — CID 176821044

IUPACN-[4-(4-phenyldibenzofuran-1-yl)phenyl]-N-[4-(6-phenyldibenzothiophen-1-yl)phenyl]phenanthren-1-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6sc7c(-c8ccccc8)cccc7c56)cc4)c4cccc5c4ccc4ccccc45)cc3)c3c2oc2ccccc23)cc1
InChIInChI=1S/C62H39NOS/c1-3-14-40(15-4-1)50-39-38-49(60-54-20-9-10-26-57(54)64-61(50)60)44-30-35-46(36-31-44)63(56-25-12-23-52-47-19-8-7-18-42(47)32-37-53(52)56)45-33-28-43(29-34-45)48-21-13-27-58-59(48)55-24-11-22-51(62(55)65-58)41-16-5-2-6-17-41/h1-39H
InChIKeyDIOJLULEAHDWDI-UHFFFAOYSA-N
MW846.07 g/mol
LogP18.40
Rot. Bonds7

About N-[4-(4-phenyldibenzofuran-1-yl)phenyl]-N-[4-(6-phenyldibenzothiophen-1-yl)phenyl]phenanthren-1-amine

N-[4-(4-phenyldibenzofuran-1-yl)phenyl]-N-[4-(6-phenyldibenzothiophen-1-yl)phenyl]phenanthren-1-amine (PubChem CID 176821044) has the molecular formula C62H39NOS and a molecular weight of 846.07 g/mol. Its IUPAC name is N-[4-(4-phenyldibenzofuran-1-yl)phenyl]-N-[4-(6-phenyldibenzothiophen-1-yl)phenyl]phenanthren-1-amine.

Molecular Properties

Compound NameN-[4-(4-phenyldibenzofuran-1-yl)phenyl]-N-[4-(6-phenyldibenzothiophen-1-yl)phenyl]phenanthren-1-amine
PubChem CID176821044
Molecular FormulaC62H39NOS
Molecular Weight846.07 g/mol
Exact Mass845.28
IUPAC NameN-[4-(4-phenyldibenzofuran-1-yl)phenyl]-N-[4-(6-phenyldibenzothiophen-1-yl)phenyl]phenanthren-1-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6sc7c(-c8ccccc8)cccc7c56)cc4)c4cccc5c4ccc4ccccc45)cc3)c3c2oc2ccccc23)cc1
InChIInChI=1S/C62H39NOS/c1-3-14-40(15-4-1)50-39-38-49(60-54-20-9-10-26-57(54)64-61(50)60)44-30-35-46(36-31-44)63(56-25-12-23-52-47-19-8-7-18-42(47)32-37-53(52)56)45-33-28-43(29-34-45)48-21-13-27-58-59(48)55-24-11-22-51(62(55)65-58)41-16-5-2-6-17-41/h1-39H
InChIKeyDIOJLULEAHDWDI-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-1-yl-6-phenyl-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]dibenzothiophen-1-amine
CID 176821433
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine
CID 176820875
N-(4-phenanthren-9-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine
CID 176820574
N-phenanthren-2-yl-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine
CID 176820936
N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-yl-1-phenyldibenzofuran-4-amine
CID 168809995
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-1-phenyldibenzofuran-4-amine
CID 171435269
N-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-N-phenanthren-1-yldibenzofuran-1-amine
CID 176820966
N-phenanthren-1-yl-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]dibenzofuran-2-amine
CID 176820979
N-(4-dibenzothiophen-4-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-yl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167329482
N-(4-dibenzothiophen-1-ylphenyl)-N-phenanthren-3-yl-4-phenyldibenzofuran-1-amine
CID 176820910
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171737260
N-phenanthren-1-yl-4-phenyl-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820432

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-phenyldibenzofuran-1-yl)phenyl]-N-[4-(6-phenyldibenzothiophen-1-yl)phenyl]phenanthren-1-amine?
The IUPAC name of N-[4-(4-phenyldibenzofuran-1-yl)phenyl]-N-[4-(6-phenyldibenzothiophen-1-yl)phenyl]phenanthren-1-amine (CID 176821044) is N-[4-(4-phenyldibenzofuran-1-yl)phenyl]-N-[4-(6-phenyldibenzothiophen-1-yl)phenyl]phenanthren-1-amine.
What is the SMILES notation for N-[4-(4-phenyldibenzofuran-1-yl)phenyl]-N-[4-(6-phenyldibenzothiophen-1-yl)phenyl]phenanthren-1-amine?
The canonical SMILES for N-[4-(4-phenyldibenzofuran-1-yl)phenyl]-N-[4-(6-phenyldibenzothiophen-1-yl)phenyl]phenanthren-1-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6sc7c(-c8ccccc8)cccc7c56)cc4)c4cccc5c4ccc4ccccc45)cc3)c3c2oc2ccccc23)cc1.
What is the InChIKey of N-[4-(4-phenyldibenzofuran-1-yl)phenyl]-N-[4-(6-phenyldibenzothiophen-1-yl)phenyl]phenanthren-1-amine?
The InChIKey is DIOJLULEAHDWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39NOS/c1-3-14-40(15-4-1)50-39-38-49(60-54-20-9-10-26-57(54)64-61(50)60)44-30-35-46(36-31-44)63(56-25-12-23-52-47-19-8-7-18-42(47)32-37-53(52)56)45-33-28-43(29-34-45)48-21-13-27-58-59(48)55-24-11-22-51(62(55)65-58)41-16-5-2-6-17-41/h1-39H.
What are the key properties of N-[4-(4-phenyldibenzofuran-1-yl)phenyl]-N-[4-(6-phenyldibenzothiophen-1-yl)phenyl]phenanthren-1-amine?
N-[4-(4-phenyldibenzofuran-1-yl)phenyl]-N-[4-(6-phenyldibenzothiophen-1-yl)phenyl]phenanthren-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-[4-(4-phenyldibenzofuran-1-yl)phenyl]-N-[4-(6-phenyldibenzothiophen-1-yl)phenyl]phenanthren-1-amine is sourced from PubChem (CID 176821044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).