CID 45280211

C27H31Cl2IIrN+3 — CID 45280211

IUPAC—
SMILESC/N=C1\CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21.C[C]1[C](C)[C](C)[C](C)[C]1C.I.[Ir+3]
InChIInChI=1S/C17H15Cl2N.C10H15.HI.Ir/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;1-6-7(2)9(4)10(5)8(6)3;;/h2-6,8,10,12H,7,9H2,1H3;1-5H3;1H;/q;;;+3/b20-17+;;;
InChIKeyFYHOWQRQYLBNOG-NMFZGBMOSA-N
MW759.58 g/mol
LogP8.93
Rot. Bonds1

About CID 45280211

CID 45280211 (PubChem CID 45280211) has the molecular formula C27H31Cl2IIrN+3 and a molecular weight of 759.58 g/mol.

Molecular Properties

Compound NameCID 45280211
PubChem CID45280211
Molecular FormulaC27H31Cl2IIrN+3
Molecular Weight759.58 g/mol
Exact Mass759.05
IUPAC Name—
SMILESC/N=C1\CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21.C[C]1[C](C)[C](C)[C](C)[C]1C.I.[Ir+3]
InChIInChI=1S/C17H15Cl2N.C10H15.HI.Ir/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;1-6-7(2)9(4)10(5)8(6)3;;/h2-6,8,10,12H,7,9H2,1H3;1-5H3;1H;/q;;;+3/b20-17+;;;
InChIKeyFYHOWQRQYLBNOG-NMFZGBMOSA-N
XLogP8.93
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.58
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 45280211?
The IUPAC name of CID 45280211 (CID 45280211) is not available.
What is the SMILES notation for CID 45280211?
The canonical SMILES for CID 45280211 is C/N=C1\CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21.C[C]1[C](C)[C](C)[C](C)[C]1C.I.[Ir+3].
What is the InChIKey of CID 45280211?
The InChIKey is FYHOWQRQYLBNOG-NMFZGBMOSA-N. The full InChI is InChI=1S/C17H15Cl2N.C10H15.HI.Ir/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;1-6-7(2)9(4)10(5)8(6)3;;/h2-6,8,10,12H,7,9H2,1H3;1-5H3;1H;/q;;;+3/b20-17+;;;.
What are the key properties of CID 45280211?
CID 45280211 has a molecular weight of 759.58 g/mol, XLogP of 8.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 45280211 is sourced from PubChem (CID 45280211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).