iridium;bis(2-phenyl-3a,7a-dihydro-1,3-benzothiazole)

C26H22IrN2S2 — CID 58725428

IUPACiridium;bis(2-phenyl-3a,7a-dihydro-1,3-benzothiazole)
SMILESC1=CC2N=C(c3ccccc3)SC2C=C1.C1=CC2N=C(c3ccccc3)SC2C=C1.[Ir]
InChIInChI=1S/2C13H11NS.Ir/c2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;/h2*1-9,11-12H;
InChIKeyZMWNBPLLFCESBP-UHFFFAOYSA-N
MW618.83 g/mol
LogP6.08
Rot. Bonds2

About iridium;bis(2-phenyl-3a,7a-dihydro-1,3-benzothiazole)

iridium;bis(2-phenyl-3a,7a-dihydro-1,3-benzothiazole) (PubChem CID 58725428) has the molecular formula C26H22IrN2S2 and a molecular weight of 618.83 g/mol. Its IUPAC name is iridium;bis(2-phenyl-3a,7a-dihydro-1,3-benzothiazole).

Molecular Properties

Compound Nameiridium;bis(2-phenyl-3a,7a-dihydro-1,3-benzothiazole)
PubChem CID58725428
Molecular FormulaC26H22IrN2S2
Molecular Weight618.83 g/mol
Exact Mass619.09
IUPAC Nameiridium;bis(2-phenyl-3a,7a-dihydro-1,3-benzothiazole)
SMILESC1=CC2N=C(c3ccccc3)SC2C=C1.C1=CC2N=C(c3ccccc3)SC2C=C1.[Ir]
InChIInChI=1S/2C13H11NS.Ir/c2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;/h2*1-9,11-12H;
InChIKeyZMWNBPLLFCESBP-UHFFFAOYSA-N
XLogP6.08
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.83
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3a,7a-dihydro-1,3-benzothiazole
CID 58958932
2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-(1,8a-dihydronaphthalen-1-yl)phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole
CID 170047520
(3aS,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
CID 12652751
(4R,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 129315140
N-[4-[7-[2-[4-(N-[4-[4-(N-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]-1,3-benzothiazol-4-yl]-3a,7a-dihydro-1,3-benzothiazol-2-yl]phenyl]-4-[4-[4-(N-[4-[4-[2-[4-(N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]-3a,7a-dihydro-1,3-benzoxazol-4-yl]-1,3-benzothiazol-2-yl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 146650544
4-(6-bromo-3a,7a-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 24860243
4-phenyl-2,6-di(propan-2-yl)-6H-1,3,5-oxathiazine
CID 139218762
1,1'-biphenyl;indigane
CID 174363765
4-methyl-2-phenyl-9,9a-dihydro-3aH-[1,3]thiazolo[5,4-b]quinoxaline
CID 13257556
(2S)-2,5-diphenyl-2,3-dihydro-1,3,4-thiadiazole
CID 40650711
(5-cyclopenta-2,4-dien-1-yl-3-phenyl-1,4,2-oxathiazol-5-yl)-trimethylsilane
CID 101035865
5-[3-[4-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile
CID 70667761

Frequently Asked Questions

What is the IUPAC name of iridium;bis(2-phenyl-3a,7a-dihydro-1,3-benzothiazole)?
The IUPAC name of iridium;bis(2-phenyl-3a,7a-dihydro-1,3-benzothiazole) (CID 58725428) is iridium;bis(2-phenyl-3a,7a-dihydro-1,3-benzothiazole).
What is the SMILES notation for iridium;bis(2-phenyl-3a,7a-dihydro-1,3-benzothiazole)?
The canonical SMILES for iridium;bis(2-phenyl-3a,7a-dihydro-1,3-benzothiazole) is C1=CC2N=C(c3ccccc3)SC2C=C1.C1=CC2N=C(c3ccccc3)SC2C=C1.[Ir].
What is the InChIKey of iridium;bis(2-phenyl-3a,7a-dihydro-1,3-benzothiazole)?
The InChIKey is ZMWNBPLLFCESBP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H11NS.Ir/c2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;/h2*1-9,11-12H;.
What are the key properties of iridium;bis(2-phenyl-3a,7a-dihydro-1,3-benzothiazole)?
iridium;bis(2-phenyl-3a,7a-dihydro-1,3-benzothiazole) has a molecular weight of 618.83 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;bis(2-phenyl-3a,7a-dihydro-1,3-benzothiazole) is sourced from PubChem (CID 58725428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).