N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-phenylaniline

C54H35NS — CID 167182916

IUPACN-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-phenylaniline
SMILESc1ccc(-c2ccccc2N(c2ccc(-c3ccc4ccc5ccc6ccccc6c5c4c3)cc2)c2ccc(-c3cccc4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C54H35NS/c1-2-11-37(12-3-1)45-14-6-8-18-50(45)55(44-33-29-39(30-34-44)47-17-10-20-52-54(47)48-16-7-9-19-51(48)56-52)43-31-27-36(28-32-43)42-26-23-40-22-25-41-24-21-38-13-4-5-15-46(38)53(41)49(40)35-42/h1-35H
InChIKeyIQKSFWVOINELFQ-UHFFFAOYSA-N
MW729.95 g/mol
LogP15.98
Rot. Bonds6

About N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-phenylaniline

N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-phenylaniline (PubChem CID 167182916) has the molecular formula C54H35NS and a molecular weight of 729.95 g/mol. Its IUPAC name is N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-phenylaniline.

Molecular Properties

Compound NameN-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-phenylaniline
PubChem CID167182916
Molecular FormulaC54H35NS
Molecular Weight729.95 g/mol
Exact Mass729.25
IUPAC NameN-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-phenylaniline
SMILESc1ccc(-c2ccccc2N(c2ccc(-c3ccc4ccc5ccc6ccccc6c5c4c3)cc2)c2ccc(-c3cccc4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C54H35NS/c1-2-11-37(12-3-1)45-14-6-8-18-50(45)55(44-33-29-39(30-34-44)47-17-10-20-52-54(47)48-16-7-9-19-51(48)56-52)43-31-27-36(28-32-43)42-26-23-40-22-25-41-24-21-38-13-4-5-15-46(38)53(41)49(40)35-42/h1-35H
InChIKeyIQKSFWVOINELFQ-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-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-2-phenylaniline
CID 170037218
N-[4-(8-phenylnaphthalen-1-yl)phenyl]-N-[4-(8-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-1-amine
CID 154605490
N-(4-dibenzothiophen-1-ylphenyl)-N-(4-phenylphenyl)benzo[c]phenanthren-2-amine
CID 167184166
N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline
CID 170037663
N-(4-benzo[g]phenanthren-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-4-phenylaniline
CID 167184371
N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 167183232
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-1-amine
CID 167182895
N-(4-naphthalen-2-ylphenyl)-N-(2-phenylphenyl)-9-(4-phenylphenyl)dibenzothiophen-3-amine
CID 166055539
N-(4-benzo[g]phenanthren-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline
CID 167183106
2-dibenzothiophen-3-yl-N-(4-dibenzothiophen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 163594964
N-(4-dibenzothiophen-1-ylphenyl)-N-(4-phenanthren-3-ylphenyl)-6-phenyldibenzothiophen-4-amine
CID 167397609
N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170039057

Frequently Asked Questions

What is the IUPAC name of N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-phenylaniline?
The IUPAC name of N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-phenylaniline (CID 167182916) is N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-phenylaniline.
What is the SMILES notation for N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-phenylaniline?
The canonical SMILES for N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-phenylaniline is c1ccc(-c2ccccc2N(c2ccc(-c3ccc4ccc5ccc6ccccc6c5c4c3)cc2)c2ccc(-c3cccc4sc5ccccc5c34)cc2)cc1.
What is the InChIKey of N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-phenylaniline?
The InChIKey is IQKSFWVOINELFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35NS/c1-2-11-37(12-3-1)45-14-6-8-18-50(45)55(44-33-29-39(30-34-44)47-17-10-20-52-54(47)48-16-7-9-19-51(48)56-52)43-31-27-36(28-32-43)42-26-23-40-22-25-41-24-21-38-13-4-5-15-46(38)53(41)49(40)35-42/h1-35H.
What are the key properties of N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-phenylaniline?
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-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[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-phenylaniline is sourced from PubChem (CID 167182916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).