N-(4-benzo[g]phenanthren-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-4-phenylaniline

C54H35NS — CID 167184371

IUPACN-(4-benzo[g]phenanthren-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-4-phenylaniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cccc5c4ccc4ccc6ccccc6c45)cc3)c3ccc(-c4cccc5sc6ccccc6c45)cc3)cc2)cc1
InChIInChI=1S/C54H35NS/c1-2-10-36(11-3-1)37-22-29-42(30-23-37)55(44-33-26-40(27-34-44)47-16-9-19-52-54(47)50-14-6-7-18-51(50)56-52)43-31-24-39(25-32-43)45-15-8-17-49-48(45)35-28-41-21-20-38-12-4-5-13-46(38)53(41)49/h1-35H
InChIKeyHCCGEGRMWBATKC-UHFFFAOYSA-N
MW729.95 g/mol
LogP15.98
Rot. Bonds6

About N-(4-benzo[g]phenanthren-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-4-phenylaniline

N-(4-benzo[g]phenanthren-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-4-phenylaniline (PubChem CID 167184371) has the molecular formula C54H35NS and a molecular weight of 729.95 g/mol. Its IUPAC name is N-(4-benzo[g]phenanthren-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-4-phenylaniline.

Molecular Properties

Compound NameN-(4-benzo[g]phenanthren-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-4-phenylaniline
PubChem CID167184371
Molecular FormulaC54H35NS
Molecular Weight729.95 g/mol
Exact Mass729.25
IUPAC NameN-(4-benzo[g]phenanthren-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-4-phenylaniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cccc5c4ccc4ccc6ccccc6c45)cc3)c3ccc(-c4cccc5sc6ccccc6c45)cc3)cc2)cc1
InChIInChI=1S/C54H35NS/c1-2-10-36(11-3-1)37-22-29-42(30-23-37)55(44-33-26-40(27-34-44)47-16-9-19-52-54(47)50-14-6-7-18-51(50)56-52)43-31-24-39(25-32-43)45-15-8-17-49-48(45)35-28-41-21-20-38-12-4-5-13-46(38)53(41)49/h1-35H
InChIKeyHCCGEGRMWBATKC-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-dibenzothiophen-1-ylphenyl)-N-(4-phenylphenyl)benzo[c]phenanthren-2-amine
CID 167184166
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-phenylaniline
CID 167182916
N-(4-naphthalen-1-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-2-yl-N-phenylaniline
CID 170036987
3-dibenzothiophen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767639
N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine;ethanethiol
CID 145242767
3-naphthalen-2-yl-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170038025
3-dibenzothiophen-1-yl-N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170040977
N-[4-(8-phenylnaphthalen-1-yl)phenyl]-N-[4-(8-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-1-amine
CID 154605490
N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 167183232
N-(3-dibenzothiophen-1-ylphenyl)-3-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767282
N-(4-benzo[g]phenanthren-4-ylphenyl)-3,4-diphenyl-N-(4-phenylphenyl)aniline
CID 167183300
N-(4-naphthalen-1-ylphenyl)-N-[4-(5-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-1-amine
CID 139363107

Frequently Asked Questions

What is the IUPAC name of N-(4-benzo[g]phenanthren-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-4-phenylaniline?
The IUPAC name of N-(4-benzo[g]phenanthren-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-4-phenylaniline (CID 167184371) is N-(4-benzo[g]phenanthren-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-4-phenylaniline.
What is the SMILES notation for N-(4-benzo[g]phenanthren-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-4-phenylaniline?
The canonical SMILES for N-(4-benzo[g]phenanthren-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-4-phenylaniline is c1ccc(-c2ccc(N(c3ccc(-c4cccc5c4ccc4ccc6ccccc6c45)cc3)c3ccc(-c4cccc5sc6ccccc6c45)cc3)cc2)cc1.
What is the InChIKey of N-(4-benzo[g]phenanthren-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-4-phenylaniline?
The InChIKey is HCCGEGRMWBATKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35NS/c1-2-10-36(11-3-1)37-22-29-42(30-23-37)55(44-33-26-40(27-34-44)47-16-9-19-52-54(47)50-14-6-7-18-51(50)56-52)43-31-24-39(25-32-43)45-15-8-17-49-48(45)35-28-41-21-20-38-12-4-5-13-46(38)53(41)49/h1-35H.
What are the key properties of N-(4-benzo[g]phenanthren-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-4-phenylaniline?
N-(4-benzo[g]phenanthren-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-4-phenylaniline 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-benzo[g]phenanthren-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-4-phenylaniline is sourced from PubChem (CID 167184371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).