CID 163719969

C35H25AlN2 — CID 163719969

IUPAC—
SMILESCc1c(-c2ccccc2)n(C)c2c1cc1ccc3c4c(ccc2c14)cc1c(C)c(-c2ccccc2)n([Al])c13
InChIInChI=1S/C35H25N2.Al/c1-20-28-18-24-15-17-27-31-25(19-29-21(2)34(37(3)35(27)29)23-12-8-5-9-13-23)14-16-26(30(24)31)33(28)36-32(20)22-10-6-4-7-11-22;/h4-19H,1-3H3;/q-1;+1
InChIKeyBAZXJZHJRCJEMD-UHFFFAOYSA-N
MW500.58 g/mol
LogP8.91
Rot. Bonds2

About CID 163719969

CID 163719969 (PubChem CID 163719969) has the molecular formula C35H25AlN2 and a molecular weight of 500.58 g/mol.

Molecular Properties

Compound NameCID 163719969
PubChem CID163719969
Molecular FormulaC35H25AlN2
Molecular Weight500.58 g/mol
Exact Mass500.18
IUPAC Name—
SMILESCc1c(-c2ccccc2)n(C)c2c1cc1ccc3c4c(ccc2c14)cc1c(C)c(-c2ccccc2)n([Al])c13
InChIInChI=1S/C35H25N2.Al/c1-20-28-18-24-15-17-27-31-25(19-29-21(2)34(37(3)35(27)29)23-12-8-5-9-13-23)14-16-26(30(24)31)33(28)36-32(20)22-10-6-4-7-11-22;/h4-19H,1-3H3;/q-1;+1
InChIKeyBAZXJZHJRCJEMD-UHFFFAOYSA-N
XLogP8.91
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163719969?
The IUPAC name of CID 163719969 (CID 163719969) is not available.
What is the SMILES notation for CID 163719969?
The canonical SMILES for CID 163719969 is Cc1c(-c2ccccc2)n(C)c2c1cc1ccc3c4c(ccc2c14)cc1c(C)c(-c2ccccc2)n([Al])c13.
What is the InChIKey of CID 163719969?
The InChIKey is BAZXJZHJRCJEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N2.Al/c1-20-28-18-24-15-17-27-31-25(19-29-21(2)34(37(3)35(27)29)23-12-8-5-9-13-23)14-16-26(30(24)31)33(28)36-32(20)22-10-6-4-7-11-22;/h4-19H,1-3H3;/q-1;+1.
What are the key properties of CID 163719969?
CID 163719969 has a molecular weight of 500.58 g/mol, XLogP of 8.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163719969 is sourced from PubChem (CID 163719969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).