2-[6-[4-(2-methylbutan-2-yl)phenyl]pyren-1-yl]-1,3-benzothiazole

C34H27NS — CID 163972781

IUPAC2-[6-[4-(2-methylbutan-2-yl)phenyl]pyren-1-yl]-1,3-benzothiazole
SMILESCCC(C)(C)c1ccc(-c2ccc3ccc4c(-c5nc6ccccc6s5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C34H27NS/c1-4-34(2,3)24-15-9-21(10-16-24)25-17-11-22-13-19-27-28(33-35-29-7-5-6-8-30(29)36-33)20-14-23-12-18-26(25)31(22)32(23)27/h5-20H,4H2,1-3H3
InChIKeySRMIQERFZSJCDR-UHFFFAOYSA-N
MW481.66 g/mol
LogP10.22
Rot. Bonds4

About 2-[6-[4-(2-methylbutan-2-yl)phenyl]pyren-1-yl]-1,3-benzothiazole

2-[6-[4-(2-methylbutan-2-yl)phenyl]pyren-1-yl]-1,3-benzothiazole (PubChem CID 163972781) has the molecular formula C34H27NS and a molecular weight of 481.66 g/mol. Its IUPAC name is 2-[6-[4-(2-methylbutan-2-yl)phenyl]pyren-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-[4-(2-methylbutan-2-yl)phenyl]pyren-1-yl]-1,3-benzothiazole
PubChem CID163972781
Molecular FormulaC34H27NS
Molecular Weight481.66 g/mol
Exact Mass481.19
IUPAC Name2-[6-[4-(2-methylbutan-2-yl)phenyl]pyren-1-yl]-1,3-benzothiazole
SMILESCCC(C)(C)c1ccc(-c2ccc3ccc4c(-c5nc6ccccc6s5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C34H27NS/c1-4-34(2,3)24-15-9-21(10-16-24)25-17-11-22-13-19-27-28(33-35-29-7-5-6-8-30(29)36-33)20-14-23-12-18-26(25)31(22)32(23)27/h5-20H,4H2,1-3H3
InChIKeySRMIQERFZSJCDR-UHFFFAOYSA-N
XLogP10.22
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 510.22
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

2-[4-(4-fluorophenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056267
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 174247496
2-[4-(2-methylbutan-2-yl)phenyl]-3-phenylquinoxaline
CID 142492990
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
2-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]-1,3-benzothiazole
CID 171056417
4-(1,3-benzothiazol-2-yl)-N-ethylaniline
CID 83380375
2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 14980663
2-[4-(3-phenylphenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056561
2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-dinaphthalen-2-ylphenanthrene-2,7-diamine
CID 170266652
4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 59707533
2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole
CID 102455086
7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-amine
CID 18368918

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(2-methylbutan-2-yl)phenyl]pyren-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[6-[4-(2-methylbutan-2-yl)phenyl]pyren-1-yl]-1,3-benzothiazole (CID 163972781) is 2-[6-[4-(2-methylbutan-2-yl)phenyl]pyren-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[6-[4-(2-methylbutan-2-yl)phenyl]pyren-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[6-[4-(2-methylbutan-2-yl)phenyl]pyren-1-yl]-1,3-benzothiazole is CCC(C)(C)c1ccc(-c2ccc3ccc4c(-c5nc6ccccc6s5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 2-[6-[4-(2-methylbutan-2-yl)phenyl]pyren-1-yl]-1,3-benzothiazole?
The InChIKey is SRMIQERFZSJCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27NS/c1-4-34(2,3)24-15-9-21(10-16-24)25-17-11-22-13-19-27-28(33-35-29-7-5-6-8-30(29)36-33)20-14-23-12-18-26(25)31(22)32(23)27/h5-20H,4H2,1-3H3.
What are the key properties of 2-[6-[4-(2-methylbutan-2-yl)phenyl]pyren-1-yl]-1,3-benzothiazole?
2-[6-[4-(2-methylbutan-2-yl)phenyl]pyren-1-yl]-1,3-benzothiazole has a molecular weight of 481.66 g/mol, XLogP of 10.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(2-methylbutan-2-yl)phenyl]pyren-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 163972781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).