CID 16685049

C32H16GaN8 — CID 16685049

IUPAC—
SMILESc1ccc2c(c1)C1=N/C2=N\c2c3ccccc3c3n2[Ga]n2/c(c4ccccc4/c2=N/C2=N/C(=N\3)c3ccccc32)=N\1
InChIInChI=1S/C32H16N8.Ga/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2
InChIKeyWBSOKGMOXCALAG-UHFFFAOYSA-N
MW582.26 g/mol
LogP4.47
Rot. Bonds

About CID 16685049

CID 16685049 (PubChem CID 16685049) has the molecular formula C32H16GaN8 and a molecular weight of 582.26 g/mol.

Molecular Properties

Compound NameCID 16685049
PubChem CID16685049
Molecular FormulaC32H16GaN8
Molecular Weight582.26 g/mol
Exact Mass581.08
IUPAC Name—
SMILESc1ccc2c(c1)C1=N/C2=N\c2c3ccccc3c3n2[Ga]n2/c(c4ccccc4/c2=N/C2=N/C(=N\3)c3ccccc32)=N\1
InChIInChI=1S/C32H16N8.Ga/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2
InChIKeyWBSOKGMOXCALAG-UHFFFAOYSA-N
XLogP4.47
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.26
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Phthalocyanine
CID 86280045
Nickel phthalocyanine
CID 73295
Copper phthalocyanine
CID 6531516
Cobalt phthalocyanine
CID 76829
Zinc Phthalocyanine
CID 114933
Lead phthalocyanine
CID 636278
Manganese, (29H,31H-phthalocyaninato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-, (SP-4-1)-
CID 2735074
Manganese phthalocyanine
CID 6508743
Aluminum phthalocyanine chloride
CID 2734951
Iron(II) phthalocyanine
CID 123025
Vanadium(IV) oxide phthalocyanine
CID 2735160
Titanium, oxo(29H,31H-phthalocyaninato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-, (SP-5-12)-
CID 168494

Frequently Asked Questions

What is the IUPAC name of CID 16685049?
The IUPAC name of CID 16685049 (CID 16685049) is not available.
What is the SMILES notation for CID 16685049?
The canonical SMILES for CID 16685049 is c1ccc2c(c1)C1=N/C2=N\c2c3ccccc3c3n2[Ga]n2/c(c4ccccc4/c2=N/C2=N/C(=N\3)c3ccccc32)=N\1.
What is the InChIKey of CID 16685049?
The InChIKey is WBSOKGMOXCALAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N8.Ga/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2.
What are the key properties of CID 16685049?
CID 16685049 has a molecular weight of 582.26 g/mol, XLogP of 4.47, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 16685049 is sourced from PubChem (CID 16685049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).