beryllium 2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-1-olate

C31H25BeNOS+2 — CID 58028765

IUPACberyllium 2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-1-olate
SMILESCC1(C)c2ccccc2-c2cc3[nH+]c(-c4ccc5c(c4[O-])C(C)(C)c4ccccc4-5)sc3cc21.[Be+2]
InChIInChI=1S/C31H25NOS.Be/c1-30(2)22-11-7-6-10-18(22)21-15-25-26(16-24(21)30)34-29(32-25)20-14-13-19-17-9-5-8-12-23(17)31(3,4)27(19)28(20)33;/h5-16,33H,1-4H3;/q;+2
InChIKeyNVULSUCXGRKFFU-UHFFFAOYSA-N
MW468.63 g/mol
LogP6.69
Rot. Bonds1

About beryllium 2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-1-olate

beryllium 2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-1-olate (PubChem CID 58028765) has the molecular formula C31H25BeNOS+2 and a molecular weight of 468.63 g/mol. Its IUPAC name is beryllium 2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-1-olate.

Molecular Properties

Compound Nameberyllium 2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-1-olate
PubChem CID58028765
Molecular FormulaC31H25BeNOS+2
Molecular Weight468.63 g/mol
Exact Mass468.18
IUPAC Nameberyllium 2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-1-olate
SMILESCC1(C)c2ccccc2-c2cc3[nH+]c(-c4ccc5c(c4[O-])C(C)(C)c4ccccc4-5)sc3cc21.[Be+2]
InChIInChI=1S/C31H25NOS.Be/c1-30(2)22-11-7-6-10-18(22)21-15-25-26(16-24(21)30)34-29(32-25)20-14-13-19-17-9-5-8-12-23(17)31(3,4)27(19)28(20)33;/h5-16,33H,1-4H3;/q;+2
InChIKeyNVULSUCXGRKFFU-UHFFFAOYSA-N
XLogP6.69
TPSA37.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze beryllium 2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-1-olate with MolForge

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Related Compounds

beryllium;2-(1,3-benzothiazol-3-ium-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenolate
CID 140815318
7-chloro-1-(9,9-dimethylfluoren-1-yl)-9,9-dimethylfluorene
CID 171439038
17,17,21,24,24-pentamethyl-21-azaoctacyclo[20.11.0.02,7.08,20.010,18.011,16.023,31.025,30]tritriaconta-1(22),2,4,6,8,10(18),11,13,15,19,23(31),25,27,29,32-pentadecaene
CID 139506414
9,9-dimethylfluoren-2-amine;sulfane
CID 142283327
11,11,23,23-tetramethyl-1-azanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.022,30.024,29]tritriaconta-2,4(12),5,7,9,13,15(33),16,18,20,22(30),24,26,28,31-pentadecaene
CID 146376476
2-(9,9-dimethylfluoren-2-yl)-5-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]thiophene
CID 155449285
bis(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)methanone
CID 58922078
12,12-dimethylfluoreno[2,1-b][1]benzothiole
CID 164804096
2-[3,5-bis[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 101336380
2,7-bis[3,5-bis[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9,9-dimethylfluorene
CID 58881238
1-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 145331799
10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 145441815

Frequently Asked Questions

What is the IUPAC name of beryllium 2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-1-olate?
The IUPAC name of beryllium 2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-1-olate (CID 58028765) is beryllium 2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-1-olate.
What is the SMILES notation for beryllium 2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-1-olate?
The canonical SMILES for beryllium 2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-1-olate is CC1(C)c2ccccc2-c2cc3[nH+]c(-c4ccc5c(c4[O-])C(C)(C)c4ccccc4-5)sc3cc21.[Be+2].
What is the InChIKey of beryllium 2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-1-olate?
The InChIKey is NVULSUCXGRKFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NOS.Be/c1-30(2)22-11-7-6-10-18(22)21-15-25-26(16-24(21)30)34-29(32-25)20-14-13-19-17-9-5-8-12-23(17)31(3,4)27(19)28(20)33;/h5-16,33H,1-4H3;/q;+2.
What are the key properties of beryllium 2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-1-olate?
beryllium 2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-1-olate has a molecular weight of 468.63 g/mol, XLogP of 6.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for beryllium 2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-1-olate is sourced from PubChem (CID 58028765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).