dichlorochromium;2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(quinolin-8-yliminomethyl)phenol;pyridine

C41H29Cl2CrN3O — CID 139252631

IUPACdichlorochromium;2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(quinolin-8-yliminomethyl)phenol;pyridine
SMILESCl[Cr]Cl.Oc1c(/C=N/c2cccc3cccnc23)cccc1C12c3ccccc3C(c3ccccc31)c1ccccc12.c1ccncc1
InChIInChI=1S/C36H24N2O.C5H5N.2ClH.Cr/c39-35-24(22-38-32-20-8-10-23-12-9-21-37-34(23)32)11-7-19-31(35)36-28-16-4-1-13-25(28)33(26-14-2-5-17-29(26)36)27-15-3-6-18-30(27)36;1-2-4-6-5-3-1;;;/h1-22,33,39H;1-5H;2*1H;/q;;;;+2/p-2/b38-22+;;;;
InChIKeyIYHKCKSNDGNYPZ-SQZQAIKFSA-L
MW702.61 g/mol
LogP10.34
Rot. Bonds3

About dichlorochromium;2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(quinolin-8-yliminomethyl)phenol;pyridine

dichlorochromium;2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(quinolin-8-yliminomethyl)phenol;pyridine (PubChem CID 139252631) has the molecular formula C41H29Cl2CrN3O and a molecular weight of 702.61 g/mol. Its IUPAC name is dichlorochromium;2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(quinolin-8-yliminomethyl)phenol;pyridine.

Molecular Properties

Compound Namedichlorochromium;2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(quinolin-8-yliminomethyl)phenol;pyridine
PubChem CID139252631
Molecular FormulaC41H29Cl2CrN3O
Molecular Weight702.61 g/mol
Exact Mass701.11
IUPAC Namedichlorochromium;2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(quinolin-8-yliminomethyl)phenol;pyridine
SMILESCl[Cr]Cl.Oc1c(/C=N/c2cccc3cccnc23)cccc1C12c3ccccc3C(c3ccccc31)c1ccccc12.c1ccncc1
InChIInChI=1S/C36H24N2O.C5H5N.2ClH.Cr/c39-35-24(22-38-32-20-8-10-23-12-9-21-37-34(23)32)11-7-19-31(35)36-28-16-4-1-13-25(28)33(26-14-2-5-17-29(26)36)27-15-3-6-18-30(27)36;1-2-4-6-5-3-1;;;/h1-22,33,39H;1-5H;2*1H;/q;;;;+2/p-2/b38-22+;;;;
InChIKeyIYHKCKSNDGNYPZ-SQZQAIKFSA-L
XLogP10.34
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.61
LogP ≤ 510.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dichlorochromium;2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(quinolin-8-yliminomethyl)phenol;pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of dichlorochromium;2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(quinolin-8-yliminomethyl)phenol;pyridine?
The IUPAC name of dichlorochromium;2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(quinolin-8-yliminomethyl)phenol;pyridine (CID 139252631) is dichlorochromium;2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(quinolin-8-yliminomethyl)phenol;pyridine.
What is the SMILES notation for dichlorochromium;2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(quinolin-8-yliminomethyl)phenol;pyridine?
The canonical SMILES for dichlorochromium;2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(quinolin-8-yliminomethyl)phenol;pyridine is Cl[Cr]Cl.Oc1c(/C=N/c2cccc3cccnc23)cccc1C12c3ccccc3C(c3ccccc31)c1ccccc12.c1ccncc1.
What is the InChIKey of dichlorochromium;2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(quinolin-8-yliminomethyl)phenol;pyridine?
The InChIKey is IYHKCKSNDGNYPZ-SQZQAIKFSA-L. The full InChI is InChI=1S/C36H24N2O.C5H5N.2ClH.Cr/c39-35-24(22-38-32-20-8-10-23-12-9-21-37-34(23)32)11-7-19-31(35)36-28-16-4-1-13-25(28)33(26-14-2-5-17-29(26)36)27-15-3-6-18-30(27)36;1-2-4-6-5-3-1;;;/h1-22,33,39H;1-5H;2*1H;/q;;;;+2/p-2/b38-22+;;;;.
What are the key properties of dichlorochromium;2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(quinolin-8-yliminomethyl)phenol;pyridine?
dichlorochromium;2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(quinolin-8-yliminomethyl)phenol;pyridine has a molecular weight of 702.61 g/mol, XLogP of 10.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorochromium;2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(quinolin-8-yliminomethyl)phenol;pyridine is sourced from PubChem (CID 139252631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).