N-(4-phenanthren-2-ylphenyl)-7-phenyl-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine

C54H35NS — CID 167396822

IUPACN-(4-phenanthren-2-ylphenyl)-7-phenyl-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine
SMILESc1ccc(-c2ccc3c(c2)sc2c(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4ccc(-c5ccccc5)c5ccccc45)cccc23)cc1
InChIInChI=1S/C54H35NS/c1-3-12-36(13-4-1)41-27-31-49-50-20-11-21-52(54(50)56-53(49)35-41)55(51-33-32-45(38-14-5-2-6-15-38)47-18-9-10-19-48(47)51)43-28-24-37(25-29-43)40-26-30-46-42(34-40)23-22-39-16-7-8-17-44(39)46/h1-35H
InChIKeyHXKCIFJCBWHWSK-UHFFFAOYSA-N
MW729.95 g/mol
LogP15.98
Rot. Bonds6

About N-(4-phenanthren-2-ylphenyl)-7-phenyl-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine

N-(4-phenanthren-2-ylphenyl)-7-phenyl-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine (PubChem CID 167396822) has the molecular formula C54H35NS and a molecular weight of 729.95 g/mol. Its IUPAC name is N-(4-phenanthren-2-ylphenyl)-7-phenyl-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-(4-phenanthren-2-ylphenyl)-7-phenyl-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine
PubChem CID167396822
Molecular FormulaC54H35NS
Molecular Weight729.95 g/mol
Exact Mass729.25
IUPAC NameN-(4-phenanthren-2-ylphenyl)-7-phenyl-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine
SMILESc1ccc(-c2ccc3c(c2)sc2c(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4ccc(-c5ccccc5)c5ccccc45)cccc23)cc1
InChIInChI=1S/C54H35NS/c1-3-12-36(13-4-1)41-27-31-49-50-20-11-21-52(54(50)56-53(49)35-41)55(51-33-32-45(38-14-5-2-6-15-38)47-18-9-10-19-48(47)51)43-28-24-37(25-29-43)40-26-30-46-42(34-40)23-22-39-16-7-8-17-44(39)46/h1-35H
InChIKeyHXKCIFJCBWHWSK-UHFFFAOYSA-N
XLogP15.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.95
LogP ≤ 515.98
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-phenylnaphthalen-1-yl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 154605730
N-dibenzothiophen-4-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-4-amine
CID 138718885
N-(4-phenanthren-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-4-amine
CID 172502003
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 139355171
N-(4-naphthalen-2-ylphenyl)-2-[2-(4-naphthalen-1-yl-N-[4-(4-phenylnaphthalen-1-yl)phenyl]anilino)phenyl]-N-[4-(6-phenyldibenzothiophen-3-yl)phenyl]aniline
CID 167087066
N-naphthalen-2-yl-N-[4-(4-naphthalen-2-ylphenyl)phenyl]-7-phenyldibenzothiophen-4-amine
CID 167396397
N-(4-naphthalen-1-ylphenyl)-N-[4-(7-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 154605620
N-phenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]naphthalen-1-yl]dibenzothiophen-4-amine
CID 153299777
N-(4-naphthalen-1-ylphenyl)-N-[3-(5-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 154605660
N-(4-naphthalen-1-ylphenyl)-N-phenanthren-9-yl-1-phenyldibenzothiophen-4-amine;N-(4-naphthalen-1-ylphenyl)-N-phenanthren-9-yl-8-phenyldibenzothiophen-4-amine;N-(4-naphthalen-2-ylphenyl)-N-phenanthren-9-yl-1-phenyldibenzothiophen-4-amine;N-(4-naphthalen-2-ylphenyl)-N-phenanthren-9-yl-2-phenyldibenzothiophen-4-amine
CID 163452638
7-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 167397690
N-(4-phenanthren-9-ylnaphthalen-1-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine
CID 169007439

Frequently Asked Questions

What is the IUPAC name of N-(4-phenanthren-2-ylphenyl)-7-phenyl-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine?
The IUPAC name of N-(4-phenanthren-2-ylphenyl)-7-phenyl-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine (CID 167396822) is N-(4-phenanthren-2-ylphenyl)-7-phenyl-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine.
What is the SMILES notation for N-(4-phenanthren-2-ylphenyl)-7-phenyl-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine?
The canonical SMILES for N-(4-phenanthren-2-ylphenyl)-7-phenyl-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine is c1ccc(-c2ccc3c(c2)sc2c(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4ccc(-c5ccccc5)c5ccccc45)cccc23)cc1.
What is the InChIKey of N-(4-phenanthren-2-ylphenyl)-7-phenyl-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine?
The InChIKey is HXKCIFJCBWHWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35NS/c1-3-12-36(13-4-1)41-27-31-49-50-20-11-21-52(54(50)56-53(49)35-41)55(51-33-32-45(38-14-5-2-6-15-38)47-18-9-10-19-48(47)51)43-28-24-37(25-29-43)40-26-30-46-42(34-40)23-22-39-16-7-8-17-44(39)46/h1-35H.
What are the key properties of N-(4-phenanthren-2-ylphenyl)-7-phenyl-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine?
N-(4-phenanthren-2-ylphenyl)-7-phenyl-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine has a molecular weight of 729.95 g/mol, XLogP of 15.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenanthren-2-ylphenyl)-7-phenyl-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine is sourced from PubChem (CID 167396822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).