CID 153341553

C42H30Al4 — CID 153341553

IUPAC—
SMILESCC(C)(C)c1cc2cc([Al])c3cc4cc5cc6c([Al])cc7cc(C(C)(C)C)cc8cc([Al])c(c5cc4c4c([Al])cc(c1)c2c34)c6c78
InChIInChI=1S/C42H30.4Al/c1-41(2,3)31-18-25-9-7-23-15-29-17-30-16-24-8-10-26-19-32(42(4,5)6)21-28-12-14-34(40(24)38(26)28)36(30)22-35(29)33-13-11-27(20-31)37(25)39(23)33;;;;/h9-12,15-22H,1-6H3;;;;
InChIKeyPLIDWFGGPQIHTA-UHFFFAOYSA-N
MW642.63 g/mol
LogP7.56
Rot. Bonds

About CID 153341553

CID 153341553 (PubChem CID 153341553) has the molecular formula C42H30Al4 and a molecular weight of 642.63 g/mol.

Molecular Properties

Compound NameCID 153341553
PubChem CID153341553
Molecular FormulaC42H30Al4
Molecular Weight642.63 g/mol
Exact Mass642.16
IUPAC Name—
SMILESCC(C)(C)c1cc2cc([Al])c3cc4cc5cc6c([Al])cc7cc(C(C)(C)C)cc8cc([Al])c(c5cc4c4c([Al])cc(c1)c2c34)c6c78
InChIInChI=1S/C42H30.4Al/c1-41(2,3)31-18-25-9-7-23-15-29-17-30-16-24-8-10-26-19-32(42(4,5)6)21-28-12-14-34(40(24)38(26)28)36(30)22-35(29)33-13-11-27(20-31)37(25)39(23)33;;;;/h9-12,15-22H,1-6H3;;;;
InChIKeyPLIDWFGGPQIHTA-UHFFFAOYSA-N
XLogP7.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.63
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 153341553?
The IUPAC name of CID 153341553 (CID 153341553) is not available.
What is the SMILES notation for CID 153341553?
The canonical SMILES for CID 153341553 is CC(C)(C)c1cc2cc([Al])c3cc4cc5cc6c([Al])cc7cc(C(C)(C)C)cc8cc([Al])c(c5cc4c4c([Al])cc(c1)c2c34)c6c78.
What is the InChIKey of CID 153341553?
The InChIKey is PLIDWFGGPQIHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30.4Al/c1-41(2,3)31-18-25-9-7-23-15-29-17-30-16-24-8-10-26-19-32(42(4,5)6)21-28-12-14-34(40(24)38(26)28)36(30)22-35(29)33-13-11-27(20-31)37(25)39(23)33;;;;/h9-12,15-22H,1-6H3;;;;.
What are the key properties of CID 153341553?
CID 153341553 has a molecular weight of 642.63 g/mol, XLogP of 7.56, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153341553 is sourced from PubChem (CID 153341553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).