1-(4-butylbenzene-6-id-1-yl)isoquinoline;iridium

C19H18IrN- — CID 58986664

IUPAC1-(4-butylbenzene-6-id-1-yl)isoquinoline;iridium
SMILESCCCCc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir]
InChIInChI=1S/C19H18N.Ir/c1-2-3-6-15-9-11-17(12-10-15)19-18-8-5-4-7-16(18)13-14-20-19;/h4-5,7-11,13-14H,2-3,6H2,1H3;/q-1;
InChIKeySBNUVVMVCAHMIG-UHFFFAOYSA-N
MW452.58 g/mol
LogP5.04
Rot. Bonds4

About 1-(4-butylbenzene-6-id-1-yl)isoquinoline;iridium

1-(4-butylbenzene-6-id-1-yl)isoquinoline;iridium (PubChem CID 58986664) has the molecular formula C19H18IrN- and a molecular weight of 452.58 g/mol. Its IUPAC name is 1-(4-butylbenzene-6-id-1-yl)isoquinoline;iridium.

Molecular Properties

Compound Name1-(4-butylbenzene-6-id-1-yl)isoquinoline;iridium
PubChem CID58986664
Molecular FormulaC19H18IrN-
Molecular Weight452.58 g/mol
Exact Mass453.11
IUPAC Name1-(4-butylbenzene-6-id-1-yl)isoquinoline;iridium
SMILESCCCCc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir]
InChIInChI=1S/C19H18N.Ir/c1-2-3-6-15-9-11-17(12-10-15)19-18-8-5-4-7-16(18)13-14-20-19;/h4-5,7-11,13-14H,2-3,6H2,1H3;/q-1;
InChIKeySBNUVVMVCAHMIG-UHFFFAOYSA-N
XLogP5.04
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorobenzene-6-id-1-yl)isoquinoline
CID 102348692
iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 58986707
1-(4-ethylphenyl)isoquinoline
CID 58184660
1-[3-[3-(4-butylphenyl)-5-(4-butylsulfanylphenyl)phenyl]phenyl]isoquinoline
CID 143732763
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
1-(3-butyl-4-fluorophenyl)isoquinoline
CID 140726966
iridium;1-(1H-naphthalen-1-id-2-yl)isoquinoline
CID 59404042
1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 160716172
iridium;pentane-2,4-diol;1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline
CID 58841512
1-dodecylisoquinoline;hydroiodide
CID 173144441
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-(4-methoxybenzene-6-id-1-yl)isoquinoline
CID 58881031
chloroplatinum(1+);1-(3-isoquinolin-1-ylbenzene-2-id-1-yl)isoquinoline
CID 21024818

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylbenzene-6-id-1-yl)isoquinoline;iridium?
The IUPAC name of 1-(4-butylbenzene-6-id-1-yl)isoquinoline;iridium (CID 58986664) is 1-(4-butylbenzene-6-id-1-yl)isoquinoline;iridium.
What is the SMILES notation for 1-(4-butylbenzene-6-id-1-yl)isoquinoline;iridium?
The canonical SMILES for 1-(4-butylbenzene-6-id-1-yl)isoquinoline;iridium is CCCCc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].
What is the InChIKey of 1-(4-butylbenzene-6-id-1-yl)isoquinoline;iridium?
The InChIKey is SBNUVVMVCAHMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N.Ir/c1-2-3-6-15-9-11-17(12-10-15)19-18-8-5-4-7-16(18)13-14-20-19;/h4-5,7-11,13-14H,2-3,6H2,1H3;/q-1;.
What are the key properties of 1-(4-butylbenzene-6-id-1-yl)isoquinoline;iridium?
1-(4-butylbenzene-6-id-1-yl)isoquinoline;iridium has a molecular weight of 452.58 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylbenzene-6-id-1-yl)isoquinoline;iridium is sourced from PubChem (CID 58986664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).