N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzofuran-2-amine

C50H31NOS — CID 172508758

IUPACN-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzofuran-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc4oc5ccccc5c4c3)c3ccc4sc5cccc(-c6ccc7c(ccc8ccccc87)c6)c5c4c3)cc2)cc1
InChIInChI=1S/C50H31NOS/c1-2-9-32(10-3-1)33-19-22-37(23-20-33)51(38-24-27-47-44(30-38)43-13-6-7-15-46(43)52-47)39-25-28-48-45(31-39)50-42(14-8-16-49(50)53-48)36-21-26-41-35(29-36)18-17-34-11-4-5-12-40(34)41/h1-31H
InChIKeyZOLWYUCJAZUDFD-UHFFFAOYSA-N
MW693.87 g/mol
LogP15.06
Rot. Bonds5

About N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzofuran-2-amine

N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzofuran-2-amine (PubChem CID 172508758) has the molecular formula C50H31NOS and a molecular weight of 693.87 g/mol. Its IUPAC name is N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzofuran-2-amine.

Molecular Properties

Compound NameN-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzofuran-2-amine
PubChem CID172508758
Molecular FormulaC50H31NOS
Molecular Weight693.87 g/mol
Exact Mass693.21
IUPAC NameN-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzofuran-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc4oc5ccccc5c4c3)c3ccc4sc5cccc(-c6ccc7c(ccc8ccccc87)c6)c5c4c3)cc2)cc1
InChIInChI=1S/C50H31NOS/c1-2-9-32(10-3-1)33-19-22-37(23-20-33)51(38-24-27-47-44(30-38)43-13-6-7-15-46(43)52-47)39-25-28-48-45(31-39)50-42(14-8-16-49(50)53-48)36-21-26-41-35(29-36)18-17-34-11-4-5-12-40(34)41/h1-31H
InChIKeyZOLWYUCJAZUDFD-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-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-phenylnaphtho[2,1-b][1]benzofuran-10-amine
CID 172508784
N-naphtho[2,1-b][1]benzothiol-10-yl-9-phenanthren-2-yl-N-phenyldibenzofuran-2-amine
CID 172508793
N-(3-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 168807527
N-[4-(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-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 165031929
N-(4-dibenzofuran-3-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-3-naphthalen-1-ylaniline
CID 167324053
N-[4-(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-yl)phenyl]-N-phenylphenanthren-3-amine
CID 164992674
N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N,2-diphenylbenzo[g][1,3]benzoxazol-8-amine
CID 172508771
N-(4-naphthalen-1-ylphenyl)-N-[3-(8-phenylnaphthalen-1-yl)phenyl]dibenzofuran-2-amine;N-(4-naphthalen-1-ylphenyl)-N-[3-(8-phenylnaphthalen-1-yl)phenyl]dibenzofuran-3-amine;N-(4-naphthalen-1-ylphenyl)-N-[3-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-3-amine
CID 160932479
N-(4-chrysen-2-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-3-amine
CID 170137660
N-(4-chrysen-2-ylphenyl)-N-(4-naphthalen-1-ylphenyl)dibenzofuran-2-amine
CID 170137599
N-dibenzofuran-2-yl-N-naphtho[2,1-b][1]benzothiol-2-yldibenzofuran-2-amine
CID 170039344
N-(4-chrysen-6-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-2-amine
CID 170136902

Frequently Asked Questions

What is the IUPAC name of N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzofuran-2-amine?
The IUPAC name of N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzofuran-2-amine (CID 172508758) is N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzofuran-2-amine.
What is the SMILES notation for N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzofuran-2-amine?
The canonical SMILES for N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzofuran-2-amine is c1ccc(-c2ccc(N(c3ccc4oc5ccccc5c4c3)c3ccc4sc5cccc(-c6ccc7c(ccc8ccccc87)c6)c5c4c3)cc2)cc1.
What is the InChIKey of N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzofuran-2-amine?
The InChIKey is ZOLWYUCJAZUDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31NOS/c1-2-9-32(10-3-1)33-19-22-37(23-20-33)51(38-24-27-47-44(30-38)43-13-6-7-15-46(43)52-47)39-25-28-48-45(31-39)50-42(14-8-16-49(50)53-48)36-21-26-41-35(29-36)18-17-34-11-4-5-12-40(34)41/h1-31H.
What are the key properties of N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzofuran-2-amine?
N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzofuran-2-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-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzofuran-2-amine is sourced from PubChem (CID 172508758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).