N-(7-phenylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine

C44H29NS — CID 164747989

IUPACN-(7-phenylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)sc3ccccc34)c3cc4ccccc4c4ccc(-c5ccccc5)cc34)cc2)cc1
InChIInChI=1S/C44H29NS/c1-3-11-30(12-4-1)32-19-22-35(23-20-32)45(36-24-26-40-39-17-9-10-18-43(39)46-44(40)29-36)42-28-34-15-7-8-16-37(34)38-25-21-33(27-41(38)42)31-13-5-2-6-14-31/h1-29H
InChIKeyVEXMJDQUQONNHZ-UHFFFAOYSA-N
MW603.79 g/mol
LogP13.16
Rot. Bonds5

About N-(7-phenylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine

N-(7-phenylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine (PubChem CID 164747989) has the molecular formula C44H29NS and a molecular weight of 603.79 g/mol. Its IUPAC name is N-(7-phenylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(7-phenylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
PubChem CID164747989
Molecular FormulaC44H29NS
Molecular Weight603.79 g/mol
Exact Mass603.20
IUPAC NameN-(7-phenylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)sc3ccccc34)c3cc4ccccc4c4ccc(-c5ccccc5)cc34)cc2)cc1
InChIInChI=1S/C44H29NS/c1-3-11-30(12-4-1)32-19-22-35(23-20-32)45(36-24-26-40-39-17-9-10-18-43(39)46-44(40)29-36)42-28-34-15-7-8-16-37(34)38-25-21-33(27-41(38)42)31-13-5-2-6-14-31/h1-29H
InChIKeyVEXMJDQUQONNHZ-UHFFFAOYSA-N
XLogP13.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.79
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine
CID 163769563
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-9-yldibenzothiophen-2-amine
CID 169062364
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425
N-(4-phenanthren-2-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine
CID 167234946
N-(4-naphthalen-1-ylphenyl)-N-phenanthren-9-yldibenzothiophen-3-amine;N-(4-naphthalen-2-ylphenyl)-N-phenanthren-9-yldibenzothiophen-3-amine;N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine
CID 163990903
N-phenanthren-9-yl-N-(4-phenylphenyl)dibenzofuran-2-amine;N-phenanthren-9-yl-N-(4-phenylphenyl)dibenzofuran-3-amine;N-phenanthren-9-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine;N-phenanthren-9-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 160677532
N-phenanthren-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 118122758
N-dibenzothiophen-3-yl-11-phenanthren-9-yl-N,8-diphenylbenzo[a]carbazol-6-amine
CID 174307393
N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-3-amine
CID 177098532
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392916
7-N-naphthalen-1-yl-2-N,7-N-diphenyl-2-N-[4-[4-[7-(N-phenylanilino)dibenzothiophen-2-yl]phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 129194290
2-N-dibenzofuran-3-yl-10-N-dibenzothiophen-3-yl-2-N,10-N-diphenylphenanthrene-2,10-diamine
CID 170410775

Frequently Asked Questions

What is the IUPAC name of N-(7-phenylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The IUPAC name of N-(7-phenylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine (CID 164747989) is N-(7-phenylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for N-(7-phenylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for N-(7-phenylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine is c1ccc(-c2ccc(N(c3ccc4c(c3)sc3ccccc34)c3cc4ccccc4c4ccc(-c5ccccc5)cc34)cc2)cc1.
What is the InChIKey of N-(7-phenylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The InChIKey is VEXMJDQUQONNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29NS/c1-3-11-30(12-4-1)32-19-22-35(23-20-32)45(36-24-26-40-39-17-9-10-18-43(39)46-44(40)29-36)42-28-34-15-7-8-16-37(34)38-25-21-33(27-41(38)42)31-13-5-2-6-14-31/h1-29H.
What are the key properties of N-(7-phenylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine?
N-(7-phenylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine has a molecular weight of 603.79 g/mol, XLogP of 13.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-phenylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 164747989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).