2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-diphenylnaphthalen-2-yl]-5,6-dimethyl-1,3-benzoxazole

C40H30N2OS — CID 58028275

IUPAC2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-diphenylnaphthalen-2-yl]-5,6-dimethyl-1,3-benzoxazole
SMILESCc1cc2nc(-c3ccc4c(-c5ccccc5)c(-c5nc6cc(C)c(C)cc6s5)ccc4c3-c3ccccc3)oc2cc1C
InChIInChI=1S/C40H30N2OS/c1-23-19-33-35(21-25(23)3)43-39(41-33)31-17-15-30-29(37(31)27-11-7-5-8-12-27)16-18-32(38(30)28-13-9-6-10-14-28)40-42-34-20-24(2)26(4)22-36(34)44-40/h5-22H,1-4H3
InChIKeyBSABKRYBHNKVEE-UHFFFAOYSA-N
MW586.76 g/mol
LogP11.49
Rot. Bonds4

About 2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-diphenylnaphthalen-2-yl]-5,6-dimethyl-1,3-benzoxazole

2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-diphenylnaphthalen-2-yl]-5,6-dimethyl-1,3-benzoxazole (PubChem CID 58028275) has the molecular formula C40H30N2OS and a molecular weight of 586.76 g/mol. Its IUPAC name is 2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-diphenylnaphthalen-2-yl]-5,6-dimethyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-diphenylnaphthalen-2-yl]-5,6-dimethyl-1,3-benzoxazole
PubChem CID58028275
Molecular FormulaC40H30N2OS
Molecular Weight586.76 g/mol
Exact Mass586.21
IUPAC Name2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-diphenylnaphthalen-2-yl]-5,6-dimethyl-1,3-benzoxazole
SMILESCc1cc2nc(-c3ccc4c(-c5ccccc5)c(-c5nc6cc(C)c(C)cc6s5)ccc4c3-c3ccccc3)oc2cc1C
InChIInChI=1S/C40H30N2OS/c1-23-19-33-35(21-25(23)3)43-39(41-33)31-17-15-30-29(37(31)27-11-7-5-8-12-27)16-18-32(38(30)28-13-9-6-10-14-28)40-42-34-20-24(2)26(4)22-36(34)44-40/h5-22H,1-4H3
InChIKeyBSABKRYBHNKVEE-UHFFFAOYSA-N
XLogP11.49
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.76
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-diphenylnaphthalen-2-yl]-5,6-dimethyl-1,3-benzoxazole?
The IUPAC name of 2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-diphenylnaphthalen-2-yl]-5,6-dimethyl-1,3-benzoxazole (CID 58028275) is 2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-diphenylnaphthalen-2-yl]-5,6-dimethyl-1,3-benzoxazole.
What is the SMILES notation for 2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-diphenylnaphthalen-2-yl]-5,6-dimethyl-1,3-benzoxazole?
The canonical SMILES for 2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-diphenylnaphthalen-2-yl]-5,6-dimethyl-1,3-benzoxazole is Cc1cc2nc(-c3ccc4c(-c5ccccc5)c(-c5nc6cc(C)c(C)cc6s5)ccc4c3-c3ccccc3)oc2cc1C.
What is the InChIKey of 2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-diphenylnaphthalen-2-yl]-5,6-dimethyl-1,3-benzoxazole?
The InChIKey is BSABKRYBHNKVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N2OS/c1-23-19-33-35(21-25(23)3)43-39(41-33)31-17-15-30-29(37(31)27-11-7-5-8-12-27)16-18-32(38(30)28-13-9-6-10-14-28)40-42-34-20-24(2)26(4)22-36(34)44-40/h5-22H,1-4H3.
What are the key properties of 2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-diphenylnaphthalen-2-yl]-5,6-dimethyl-1,3-benzoxazole?
2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-diphenylnaphthalen-2-yl]-5,6-dimethyl-1,3-benzoxazole has a molecular weight of 586.76 g/mol, XLogP of 11.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-diphenylnaphthalen-2-yl]-5,6-dimethyl-1,3-benzoxazole is sourced from PubChem (CID 58028275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).