beryllium bis(3-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate)

C34H22BeN2O2S2+2 — CID 140787391

IUPACberyllium bis(3-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate)
SMILES[Be+2].[O-]c1cc2ccccc2cc1-c1[nH+]c2ccccc2s1.[O-]c1cc2ccccc2cc1-c1[nH+]c2ccccc2s1
InChIInChI=1S/2C17H11NOS.Be/c2*19-15-10-12-6-2-1-5-11(12)9-13(15)17-18-14-7-3-4-8-16(14)20-17;/h2*1-10,19H;/q;;+2
InChIKeyAUVCEWQPXYFBFT-UHFFFAOYSA-N
MW563.71 g/mol
LogP6.84
Rot. Bonds2

About beryllium bis(3-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate)

beryllium bis(3-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate) (PubChem CID 140787391) has the molecular formula C34H22BeN2O2S2+2 and a molecular weight of 563.71 g/mol. Its IUPAC name is beryllium bis(3-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate).

Molecular Properties

Compound Nameberyllium bis(3-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate)
PubChem CID140787391
Molecular FormulaC34H22BeN2O2S2+2
Molecular Weight563.71 g/mol
Exact Mass563.12
IUPAC Nameberyllium bis(3-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate)
SMILES[Be+2].[O-]c1cc2ccccc2cc1-c1[nH+]c2ccccc2s1.[O-]c1cc2ccccc2cc1-c1[nH+]c2ccccc2s1
InChIInChI=1S/2C17H11NOS.Be/c2*19-15-10-12-6-2-1-5-11(12)9-13(15)17-18-14-7-3-4-8-16(14)20-17;/h2*1-10,19H;/q;;+2
InChIKeyAUVCEWQPXYFBFT-UHFFFAOYSA-N
XLogP6.84
TPSA74.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.71
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Beryllium bis(2-(1,3-benzothiazol-3-ium-2-yl)phenolate)
CID 57621757
11,11-Diphenyl-12-oxa-3-thia-10-azonia-11-boranuidapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene
CID 139160728
3-(1,3-Benzothiazol-2-yl)-1-[3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
CID 137082980
bis[2-(benzothiazol-2-yl)phenolato-kappa^2^N,O]copper(II)
CID 139087600
11,11-Diphenyl-12-oxa-3-thia-10-azonia-11-boranuidapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,13,15,17,19-nonaene
CID 139160731
13,13,27,27-Tetraphenyl-14,28-dioxa-5,19-dithia-12,26-diazonia-13,27-diboranuidaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,15,18(26),20,22,24-undecaene
CID 139196043
1-[2,2-Bis(1,3-benzothiazol-2-yl)ethenyl]naphthalen-2-ol
CID 4068169
2-(1,3-benzothiazol-2-yl)-N-[4-[4-[[2-(1,3-benzothiazol-2-yl)benzo[f]chromen-3-ylidene]amino]phenoxy]phenyl]benzo[f]chromen-3-imine
CID 16134266
CID 20781607
CID 20781607
2-[7-(1,3-Benzothiazol-2-yl)-3-phenylmethoxynaphthalen-2-yl]-1,3-benzothiazole
CID 23382118
2-[7-(1,3-Benzothiazol-2-yl)-3-methoxynaphthalen-2-yl]-1,3-benzothiazole
CID 23382119
Sodium 3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-olate
CID 23382135

Frequently Asked Questions

What is the IUPAC name of beryllium bis(3-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate)?
The IUPAC name of beryllium bis(3-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate) (CID 140787391) is beryllium bis(3-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate).
What is the SMILES notation for beryllium bis(3-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate)?
The canonical SMILES for beryllium bis(3-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate) is [Be+2].[O-]c1cc2ccccc2cc1-c1[nH+]c2ccccc2s1.[O-]c1cc2ccccc2cc1-c1[nH+]c2ccccc2s1.
What is the InChIKey of beryllium bis(3-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate)?
The InChIKey is AUVCEWQPXYFBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H11NOS.Be/c2*19-15-10-12-6-2-1-5-11(12)9-13(15)17-18-14-7-3-4-8-16(14)20-17;/h2*1-10,19H;/q;;+2.
What are the key properties of beryllium bis(3-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate)?
beryllium bis(3-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate) has a molecular weight of 563.71 g/mol, XLogP of 6.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for beryllium bis(3-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate) is sourced from PubChem (CID 140787391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).