2-naphthalen-2-yl-5-(4-phenanthren-3-ylnaphthalen-1-yl)-1,3-benzothiazole

C41H25NS — CID 164780545

IUPAC2-naphthalen-2-yl-5-(4-phenanthren-3-ylnaphthalen-1-yl)-1,3-benzothiazole
SMILESc1ccc2cc(-c3nc4cc(-c5ccc(-c6ccc7ccc8ccccc8c7c6)c6ccccc56)ccc4s3)ccc2c1
InChIInChI=1S/C41H25NS/c1-2-9-29-23-32(18-13-26(29)7-1)41-42-39-25-31(19-22-40(39)43-41)35-21-20-34(36-11-5-6-12-37(35)36)30-17-16-28-15-14-27-8-3-4-10-33(27)38(28)24-30/h1-25H
InChIKeyZWBBLEWMQZLAFQ-UHFFFAOYSA-N
MW563.73 g/mol
LogP11.91
Rot. Bonds3

About 2-naphthalen-2-yl-5-(4-phenanthren-3-ylnaphthalen-1-yl)-1,3-benzothiazole

2-naphthalen-2-yl-5-(4-phenanthren-3-ylnaphthalen-1-yl)-1,3-benzothiazole (PubChem CID 164780545) has the molecular formula C41H25NS and a molecular weight of 563.73 g/mol. Its IUPAC name is 2-naphthalen-2-yl-5-(4-phenanthren-3-ylnaphthalen-1-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-naphthalen-2-yl-5-(4-phenanthren-3-ylnaphthalen-1-yl)-1,3-benzothiazole
PubChem CID164780545
Molecular FormulaC41H25NS
Molecular Weight563.73 g/mol
Exact Mass563.17
IUPAC Name2-naphthalen-2-yl-5-(4-phenanthren-3-ylnaphthalen-1-yl)-1,3-benzothiazole
SMILESc1ccc2cc(-c3nc4cc(-c5ccc(-c6ccc7ccc8ccccc8c7c6)c6ccccc56)ccc4s3)ccc2c1
InChIInChI=1S/C41H25NS/c1-2-9-29-23-32(18-13-26(29)7-1)41-42-39-25-31(19-22-40(39)43-41)35-21-20-34(36-11-5-6-12-37(35)36)30-17-16-28-15-14-27-8-3-4-10-33(27)38(28)24-30/h1-25H
InChIKeyZWBBLEWMQZLAFQ-UHFFFAOYSA-N
XLogP11.91
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.73
LogP ≤ 511.91
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

5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(4-naphthalen-1-ylphenyl)-1,3-benzothiazole
CID 163738860
2-[4-(2-naphthalen-2-ylquinazolin-4-yl)phenyl]-1,3-benzothiazole
CID 163592930
6-[3-[1-[4-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-2-yl]phenyl]-2-(3-phenylphenyl)-1,3-benzothiazole
CID 174334636
2-naphthalen-2-yl-[1,3]thiazolo[5,4-c]pyridine
CID 170404333
26-(4-phenanthren-2-ylnaphthalen-1-yl)-13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaene
CID 147403214
2-dibenzothiophen-2-yl-3-(4-naphthalen-2-ylphenyl)quinoxaline
CID 164956800
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
4-naphthalen-1-yl-1-naphthalen-2-yl-6-(6-naphthalen-2-ylnaphthalen-2-yl)naphthalene
CID 161364100
2-naphthalen-2-yl-1-(2-naphthalen-2-ylnaphthalen-1-yl)naphthalene
CID 10744186
2,8-dinaphthalen-2-yldibenzothiophene
CID 58971417
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenanthridin-6-ylphenyl]-2-phenyl-1,3-benzothiazole
CID 153048382
2-naphthalen-2-yl-6-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-f][1,3]benzothiazole
CID 167128062

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-yl-5-(4-phenanthren-3-ylnaphthalen-1-yl)-1,3-benzothiazole?
The IUPAC name of 2-naphthalen-2-yl-5-(4-phenanthren-3-ylnaphthalen-1-yl)-1,3-benzothiazole (CID 164780545) is 2-naphthalen-2-yl-5-(4-phenanthren-3-ylnaphthalen-1-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-naphthalen-2-yl-5-(4-phenanthren-3-ylnaphthalen-1-yl)-1,3-benzothiazole?
The canonical SMILES for 2-naphthalen-2-yl-5-(4-phenanthren-3-ylnaphthalen-1-yl)-1,3-benzothiazole is c1ccc2cc(-c3nc4cc(-c5ccc(-c6ccc7ccc8ccccc8c7c6)c6ccccc56)ccc4s3)ccc2c1.
What is the InChIKey of 2-naphthalen-2-yl-5-(4-phenanthren-3-ylnaphthalen-1-yl)-1,3-benzothiazole?
The InChIKey is ZWBBLEWMQZLAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25NS/c1-2-9-29-23-32(18-13-26(29)7-1)41-42-39-25-31(19-22-40(39)43-41)35-21-20-34(36-11-5-6-12-37(35)36)30-17-16-28-15-14-27-8-3-4-10-33(27)38(28)24-30/h1-25H.
What are the key properties of 2-naphthalen-2-yl-5-(4-phenanthren-3-ylnaphthalen-1-yl)-1,3-benzothiazole?
2-naphthalen-2-yl-5-(4-phenanthren-3-ylnaphthalen-1-yl)-1,3-benzothiazole has a molecular weight of 563.73 g/mol, XLogP of 11.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-2-yl-5-(4-phenanthren-3-ylnaphthalen-1-yl)-1,3-benzothiazole is sourced from PubChem (CID 164780545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).