CID 146973598

C28H20Al8N4 — CID 146973598

IUPAC—
SMILESCC1(c2ccc(N([Al])[Al])cc2)CC(c2ccc(N([Al])[Al])cc2)(c2ccc(N([Al])[Al])cc2)c2cc(N([Al])[Al])ccc21
InChIInChI=1S/C28H20N4.8Al/c1-27(18-2-8-21(29)9-3-18)17-28(19-4-10-22(30)11-5-19,20-6-12-23(31)13-7-20)26-16-24(32)14-15-25(26)27;;;;;;;;/h2-16H,17H2,1H3;;;;;;;;
InChIKeyPPOPTFFNOCDHAO-UHFFFAOYSA-N
MW628.35 g/mol
LogP2.62
Rot. Bonds7

About CID 146973598

CID 146973598 (PubChem CID 146973598) has the molecular formula C28H20Al8N4 and a molecular weight of 628.35 g/mol.

Molecular Properties

Compound NameCID 146973598
PubChem CID146973598
Molecular FormulaC28H20Al8N4
Molecular Weight628.35 g/mol
Exact Mass628.02
IUPAC Name—
SMILESCC1(c2ccc(N([Al])[Al])cc2)CC(c2ccc(N([Al])[Al])cc2)(c2ccc(N([Al])[Al])cc2)c2cc(N([Al])[Al])ccc21
InChIInChI=1S/C28H20N4.8Al/c1-27(18-2-8-21(29)9-3-18)17-28(19-4-10-22(30)11-5-19,20-6-12-23(31)13-7-20)26-16-24(32)14-15-25(26)27;;;;;;;;/h2-16H,17H2,1H3;;;;;;;;
InChIKeyPPOPTFFNOCDHAO-UHFFFAOYSA-N
XLogP2.62
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 146973598?
The IUPAC name of CID 146973598 (CID 146973598) is not available.
What is the SMILES notation for CID 146973598?
The canonical SMILES for CID 146973598 is CC1(c2ccc(N([Al])[Al])cc2)CC(c2ccc(N([Al])[Al])cc2)(c2ccc(N([Al])[Al])cc2)c2cc(N([Al])[Al])ccc21.
What is the InChIKey of CID 146973598?
The InChIKey is PPOPTFFNOCDHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4.8Al/c1-27(18-2-8-21(29)9-3-18)17-28(19-4-10-22(30)11-5-19,20-6-12-23(31)13-7-20)26-16-24(32)14-15-25(26)27;;;;;;;;/h2-16H,17H2,1H3;;;;;;;;.
What are the key properties of CID 146973598?
CID 146973598 has a molecular weight of 628.35 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146973598 is sourced from PubChem (CID 146973598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).