10-(4-bromophenyl)naphtho[2,1-b][1]benzothiole;N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-4-phenylaniline;4-phenylaniline

C68H47BrN2S2 — CID 157289320

IUPAC10-(4-bromophenyl)naphtho[2,1-b][1]benzothiole;N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-4-phenylaniline;4-phenylaniline
SMILESBrc1ccc(-c2ccc3sc4ccc5ccccc5c4c3c2)cc1.Nc1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(Nc3ccc(-c4ccc5sc6ccc7ccccc7c6c5c4)cc3)cc2)cc1
InChIInChI=1S/C34H23NS.C22H13BrS.C12H11N/c1-2-6-23(7-3-1)24-10-16-28(17-11-24)35-29-18-12-25(13-19-29)27-15-20-32-31(22-27)34-30-9-5-4-8-26(30)14-21-33(34)36-32;23-17-9-5-14(6-10-17)16-8-11-20-19(13-16)22-18-4-2-1-3-15(18)7-12-21(22)24-20;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-22,35H;1-13H;1-9H,13H2
InChIKeyBAPQKEISTBCIHR-UHFFFAOYSA-N
MW1036.18 g/mol
LogP20.86
Rot. Bonds6

About 10-(4-bromophenyl)naphtho[2,1-b][1]benzothiole;N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-4-phenylaniline;4-phenylaniline

10-(4-bromophenyl)naphtho[2,1-b][1]benzothiole;N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-4-phenylaniline;4-phenylaniline (PubChem CID 157289320) has the molecular formula C68H47BrN2S2 and a molecular weight of 1036.18 g/mol. Its IUPAC name is 10-(4-bromophenyl)naphtho[2,1-b][1]benzothiole;N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-4-phenylaniline;4-phenylaniline.

Molecular Properties

Compound Name10-(4-bromophenyl)naphtho[2,1-b][1]benzothiole;N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-4-phenylaniline;4-phenylaniline
PubChem CID157289320
Molecular FormulaC68H47BrN2S2
Molecular Weight1036.18 g/mol
Exact Mass1034.24
IUPAC Name10-(4-bromophenyl)naphtho[2,1-b][1]benzothiole;N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-4-phenylaniline;4-phenylaniline
SMILESBrc1ccc(-c2ccc3sc4ccc5ccccc5c4c3c2)cc1.Nc1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(Nc3ccc(-c4ccc5sc6ccc7ccccc7c6c5c4)cc3)cc2)cc1
InChIInChI=1S/C34H23NS.C22H13BrS.C12H11N/c1-2-6-23(7-3-1)24-10-16-28(17-11-24)35-29-18-12-25(13-19-29)27-15-20-32-31(22-27)34-30-9-5-4-8-26(30)14-21-33(34)36-32;23-17-9-5-14(6-10-17)16-8-11-20-19(13-16)22-18-4-2-1-3-15(18)7-12-21(22)24-20;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-22,35H;1-13H;1-9H,13H2
InChIKeyBAPQKEISTBCIHR-UHFFFAOYSA-N
XLogP20.86
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.18
LogP ≤ 520.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(4-bromophenyl)naphtho[2,1-b][1]benzothiole;N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-4-phenylaniline;4-phenylaniline?
The IUPAC name of 10-(4-bromophenyl)naphtho[2,1-b][1]benzothiole;N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-4-phenylaniline;4-phenylaniline (CID 157289320) is 10-(4-bromophenyl)naphtho[2,1-b][1]benzothiole;N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-4-phenylaniline;4-phenylaniline.
What is the SMILES notation for 10-(4-bromophenyl)naphtho[2,1-b][1]benzothiole;N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-4-phenylaniline;4-phenylaniline?
The canonical SMILES for 10-(4-bromophenyl)naphtho[2,1-b][1]benzothiole;N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-4-phenylaniline;4-phenylaniline is Brc1ccc(-c2ccc3sc4ccc5ccccc5c4c3c2)cc1.Nc1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(Nc3ccc(-c4ccc5sc6ccc7ccccc7c6c5c4)cc3)cc2)cc1.
What is the InChIKey of 10-(4-bromophenyl)naphtho[2,1-b][1]benzothiole;N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-4-phenylaniline;4-phenylaniline?
The InChIKey is BAPQKEISTBCIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23NS.C22H13BrS.C12H11N/c1-2-6-23(7-3-1)24-10-16-28(17-11-24)35-29-18-12-25(13-19-29)27-15-20-32-31(22-27)34-30-9-5-4-8-26(30)14-21-33(34)36-32;23-17-9-5-14(6-10-17)16-8-11-20-19(13-16)22-18-4-2-1-3-15(18)7-12-21(22)24-20;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-22,35H;1-13H;1-9H,13H2.
What are the key properties of 10-(4-bromophenyl)naphtho[2,1-b][1]benzothiole;N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-4-phenylaniline;4-phenylaniline?
10-(4-bromophenyl)naphtho[2,1-b][1]benzothiole;N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-4-phenylaniline;4-phenylaniline has a molecular weight of 1036.18 g/mol, XLogP of 20.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-bromophenyl)naphtho[2,1-b][1]benzothiole;N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-4-phenylaniline;4-phenylaniline is sourced from PubChem (CID 157289320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).