N-dibenzothiophen-3-yl-4-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine

C56H35NOS — CID 177069315

IUPACN-dibenzothiophen-3-yl-4-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4ccc(-c5cc6ccccc6c6ccccc56)c5oc6ccccc6c45)cc3)cc2)cc1
InChIInChI=1S/C56H35NOS/c1-2-12-36(13-3-1)37-22-24-38(25-23-37)39-26-28-41(29-27-39)57(42-30-31-47-46-18-9-11-21-53(46)59-54(47)35-42)51-33-32-48(56-55(51)49-19-8-10-20-52(49)58-56)50-34-40-14-4-5-15-43(40)44-16-6-7-17-45(44)50/h1-35H
InChIKeyZYNGCQAEHGPSHP-UHFFFAOYSA-N
MW769.97 g/mol
LogP16.73
Rot. Bonds6

About N-dibenzothiophen-3-yl-4-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine

N-dibenzothiophen-3-yl-4-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine (PubChem CID 177069315) has the molecular formula C56H35NOS and a molecular weight of 769.97 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-4-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine.

Molecular Properties

Compound NameN-dibenzothiophen-3-yl-4-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
PubChem CID177069315
Molecular FormulaC56H35NOS
Molecular Weight769.97 g/mol
Exact Mass769.24
IUPAC NameN-dibenzothiophen-3-yl-4-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4ccc(-c5cc6ccccc6c6ccccc56)c5oc6ccccc6c45)cc3)cc2)cc1
InChIInChI=1S/C56H35NOS/c1-2-12-36(13-3-1)37-22-24-38(25-23-37)39-26-28-41(29-27-39)57(42-30-31-47-46-18-9-11-21-53(46)59-54(47)35-42)51-33-32-48(56-55(51)49-19-8-10-20-52(49)58-56)50-34-40-14-4-5-15-43(40)44-16-6-7-17-45(44)50/h1-35H
InChIKeyZYNGCQAEHGPSHP-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-(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
4-phenanthren-9-yl-N-(4-phenylphenyl)-N-[3-(2-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069305
N-(2,4-diphenylphenyl)-4-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069317
N-dibenzothiophen-3-yl-N-(4-phenanthren-9-ylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
CID 164959209
N-dibenzofuran-4-yl-4-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069363
N-dibenzothiophen-2-yl-4-naphthalen-1-yl-N-phenanthren-2-yldibenzofuran-1-amine
CID 176820541
4-N-dibenzothiophen-2-yl-4-N-phenyl-1-N,1-N-bis(4-phenylphenyl)dibenzofuran-1,4-diamine
CID 170043743
N,N-di(phenanthren-2-yl)-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820562
N-(4-dibenzothiophen-1-ylphenyl)-N-phenanthren-3-yl-4-phenyldibenzofuran-1-amine
CID 176820910
N-(4-dibenzothiophen-3-ylphenyl)-1-phenyl-N-(6-phenylnaphthalen-2-yl)dibenzofuran-4-amine
CID 171435491
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-1-phenyldibenzofuran-4-amine
CID 171434565

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-3-yl-4-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine?
The IUPAC name of N-dibenzothiophen-3-yl-4-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine (CID 177069315) is N-dibenzothiophen-3-yl-4-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine.
What is the SMILES notation for N-dibenzothiophen-3-yl-4-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine?
The canonical SMILES for N-dibenzothiophen-3-yl-4-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4ccc(-c5cc6ccccc6c6ccccc56)c5oc6ccccc6c45)cc3)cc2)cc1.
What is the InChIKey of N-dibenzothiophen-3-yl-4-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine?
The InChIKey is ZYNGCQAEHGPSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35NOS/c1-2-12-36(13-3-1)37-22-24-38(25-23-37)39-26-28-41(29-27-39)57(42-30-31-47-46-18-9-11-21-53(46)59-54(47)35-42)51-33-32-48(56-55(51)49-19-8-10-20-52(49)58-56)50-34-40-14-4-5-15-43(40)44-16-6-7-17-45(44)50/h1-35H.
What are the key properties of N-dibenzothiophen-3-yl-4-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine?
N-dibenzothiophen-3-yl-4-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-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-dibenzothiophen-3-yl-4-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine is sourced from PubChem (CID 177069315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).