N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)benzo[g][1,3]benzothiazol-2-amine

C47H30N2S — CID 163515876

IUPACN-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)benzo[g][1,3]benzothiazol-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5ccc6c7ccccc7ccc6c5c4)cc3)c3nc4ccc5ccccc5c4s3)cc2)cc1
InChIInChI=1S/C47H30N2S/c1-2-8-31(9-3-1)32-16-23-38(24-17-32)49(47-48-45-29-22-35-11-5-7-13-41(35)46(45)50-47)39-25-18-33(19-26-39)37-15-14-36-21-27-42-40-12-6-4-10-34(40)20-28-43(42)44(36)30-37/h1-30H
InChIKeyDGRDGYLTXUJVJN-UHFFFAOYSA-N
MW654.84 g/mol
LogP13.71
Rot. Bonds5

About N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)benzo[g][1,3]benzothiazol-2-amine

N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)benzo[g][1,3]benzothiazol-2-amine (PubChem CID 163515876) has the molecular formula C47H30N2S and a molecular weight of 654.84 g/mol. Its IUPAC name is N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)benzo[g][1,3]benzothiazol-2-amine.

Molecular Properties

Compound NameN-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)benzo[g][1,3]benzothiazol-2-amine
PubChem CID163515876
Molecular FormulaC47H30N2S
Molecular Weight654.84 g/mol
Exact Mass654.21
IUPAC NameN-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)benzo[g][1,3]benzothiazol-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5ccc6c7ccccc7ccc6c5c4)cc3)c3nc4ccc5ccccc5c4s3)cc2)cc1
InChIInChI=1S/C47H30N2S/c1-2-8-31(9-3-1)32-16-23-38(24-17-32)49(47-48-45-29-22-35-11-5-7-13-41(35)46(45)50-47)39-25-18-33(19-26-39)37-15-14-36-21-27-42-40-12-6-4-10-34(40)20-28-43(42)44(36)30-37/h1-30H
InChIKeyDGRDGYLTXUJVJN-UHFFFAOYSA-N
XLogP13.71
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.84
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chrysen-3-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 170135838
N-(3-dibenzothiophen-1-ylphenyl)-N-phenylnaphtho[1,2-g][1,3]benzothiazol-2-amine
CID 174294467
N,N-diphenyl-4-(6-picen-2-ylnaphthalen-2-yl)aniline
CID 58511216
3-chrysen-3-yl-9-phenylchrysene
CID 140818401
N,N-bis(4-phenanthren-2-ylphenyl)-4-phenylaniline
CID 135299389
N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 135299426
N-(4-chrysen-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 170675871
N-phenanthren-2-yl-N-(4-phenylphenyl)chrysen-3-amine
CID 170135801
4-methyl-N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)aniline
CID 118122906
N,N-bis(4-phenylphenyl)chrysen-2-amine
CID 164748030
2-chrysen-3-yl-N,N-bis(4-phenylphenyl)aniline
CID 170141194
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392916

Frequently Asked Questions

What is the IUPAC name of N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)benzo[g][1,3]benzothiazol-2-amine?
The IUPAC name of N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)benzo[g][1,3]benzothiazol-2-amine (CID 163515876) is N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)benzo[g][1,3]benzothiazol-2-amine.
What is the SMILES notation for N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)benzo[g][1,3]benzothiazol-2-amine?
The canonical SMILES for N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)benzo[g][1,3]benzothiazol-2-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccc5ccc6c7ccccc7ccc6c5c4)cc3)c3nc4ccc5ccccc5c4s3)cc2)cc1.
What is the InChIKey of N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)benzo[g][1,3]benzothiazol-2-amine?
The InChIKey is DGRDGYLTXUJVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N2S/c1-2-8-31(9-3-1)32-16-23-38(24-17-32)49(47-48-45-29-22-35-11-5-7-13-41(35)46(45)50-47)39-25-18-33(19-26-39)37-15-14-36-21-27-42-40-12-6-4-10-34(40)20-28-43(42)44(36)30-37/h1-30H.
What are the key properties of N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)benzo[g][1,3]benzothiazol-2-amine?
N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)benzo[g][1,3]benzothiazol-2-amine has a molecular weight of 654.84 g/mol, XLogP of 13.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)benzo[g][1,3]benzothiazol-2-amine is sourced from PubChem (CID 163515876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).