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

C50H31NOS — CID 168805268

IUPACN-phenanthren-2-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-1-amine
SMILESc1ccc(-c2cccc3c2oc2ccc(-c4ccc(N(c5ccc6c(ccc7ccccc76)c5)c5cccc6sc7ccccc7c56)cc4)cc23)cc1
InChIInChI=1S/C50H31NOS/c1-2-10-33(11-3-1)41-15-8-16-42-44-31-35(24-29-46(44)52-50(41)42)32-22-25-37(26-23-32)51(45-17-9-19-48-49(45)43-14-6-7-18-47(43)53-48)38-27-28-40-36(30-38)21-20-34-12-4-5-13-39(34)40/h1-31H
InChIKeyICDYTRTXEKWTBT-UHFFFAOYSA-N
MW693.87 g/mol
LogP15.06
Rot. Bonds5

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

N-phenanthren-2-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-1-amine (PubChem CID 168805268) has the molecular formula C50H31NOS and a molecular weight of 693.87 g/mol. Its IUPAC name is N-phenanthren-2-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-1-amine.

Molecular Properties

Compound NameN-phenanthren-2-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-1-amine
PubChem CID168805268
Molecular FormulaC50H31NOS
Molecular Weight693.87 g/mol
Exact Mass693.21
IUPAC NameN-phenanthren-2-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-1-amine
SMILESc1ccc(-c2cccc3c2oc2ccc(-c4ccc(N(c5ccc6c(ccc7ccccc76)c5)c5cccc6sc7ccccc7c56)cc4)cc23)cc1
InChIInChI=1S/C50H31NOS/c1-2-10-33(11-3-1)41-15-8-16-42-44-31-35(24-29-46(44)52-50(41)42)32-22-25-37(26-23-32)51(45-17-9-19-48-49(45)43-14-6-7-18-47(43)53-48)38-27-28-40-36(30-38)21-20-34-12-4-5-13-39(34)40/h1-31H
InChIKeyICDYTRTXEKWTBT-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)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-9-amine
CID 168805258
N-(4-dibenzofuran-1-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-1-amine
CID 168805429
N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine
CID 137392444
N-dibenzothiophen-1-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzofuran-4-amine
CID 168805096
N-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)-7-(6-phenyldibenzofuran-2-yl)phenanthren-2-amine
CID 168804799
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine
CID 168804904
N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-(3-phenylphenyl)phenanthren-2-amine
CID 168804958
N-(4-dibenzofuran-4-ylphenyl)-N-(3-naphthalen-2-ylphenyl)dibenzothiophen-1-amine
CID 167324123
N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-[4-(8-phenylnaphthalen-1-yl)phenyl]phenanthren-2-amine
CID 168804810
N-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820649
N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170137727
N-[4-(6-phenyldibenzofuran-4-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine;N-[4-[8-(3-phenylphenyl)dibenzofuran-2-yl]phenyl]-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine
CID 158862131

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-2-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-1-amine?
The IUPAC name of N-phenanthren-2-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-1-amine (CID 168805268) is N-phenanthren-2-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-1-amine.
What is the SMILES notation for N-phenanthren-2-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-1-amine?
The canonical SMILES for N-phenanthren-2-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-1-amine is c1ccc(-c2cccc3c2oc2ccc(-c4ccc(N(c5ccc6c(ccc7ccccc76)c5)c5cccc6sc7ccccc7c56)cc4)cc23)cc1.
What is the InChIKey of N-phenanthren-2-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-1-amine?
The InChIKey is ICDYTRTXEKWTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31NOS/c1-2-10-33(11-3-1)41-15-8-16-42-44-31-35(24-29-46(44)52-50(41)42)32-22-25-37(26-23-32)51(45-17-9-19-48-49(45)43-14-6-7-18-47(43)53-48)38-27-28-40-36(30-38)21-20-34-12-4-5-13-39(34)40/h1-31H.
What are the key properties of N-phenanthren-2-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-1-amine?
N-phenanthren-2-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-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-phenanthren-2-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-1-amine is sourced from PubChem (CID 168805268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).