6-tert-butyl-9-chlorobenzo[c]phenanthridine

C21H18ClN — CID 23628389

IUPAC6-tert-butyl-9-chlorobenzo[c]phenanthridine
SMILESCC(C)(C)c1nc2c3ccccc3ccc2c2cc(Cl)ccc12
InChIInChI=1S/C21H18ClN/c1-21(2,3)20-17-11-9-14(22)12-18(17)16-10-8-13-6-4-5-7-15(13)19(16)23-20/h4-12H,1-3H3
InChIKeyVCUJRBWBLGQAOH-UHFFFAOYSA-N
MW319.84 g/mol
LogP6.49
Rot. Bonds

About 6-tert-butyl-9-chlorobenzo[c]phenanthridine

6-tert-butyl-9-chlorobenzo[c]phenanthridine (PubChem CID 23628389) has the molecular formula C21H18ClN and a molecular weight of 319.84 g/mol. Its IUPAC name is 6-tert-butyl-9-chlorobenzo[c]phenanthridine.

Molecular Properties

Compound Name6-tert-butyl-9-chlorobenzo[c]phenanthridine
PubChem CID23628389
Molecular FormulaC21H18ClN
Molecular Weight319.84 g/mol
Exact Mass319.11
IUPAC Name6-tert-butyl-9-chlorobenzo[c]phenanthridine
SMILESCC(C)(C)c1nc2c3ccccc3ccc2c2cc(Cl)ccc12
InChIInChI=1S/C21H18ClN/c1-21(2,3)20-17-11-9-14(22)12-18(17)16-10-8-13-6-4-5-7-15(13)19(16)23-20/h4-12H,1-3H3
InChIKeyVCUJRBWBLGQAOH-UHFFFAOYSA-N
XLogP6.49
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.84
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 6-tert-butyl-9-chlorobenzo[c]phenanthridine?
The IUPAC name of 6-tert-butyl-9-chlorobenzo[c]phenanthridine (CID 23628389) is 6-tert-butyl-9-chlorobenzo[c]phenanthridine.
What is the SMILES notation for 6-tert-butyl-9-chlorobenzo[c]phenanthridine?
The canonical SMILES for 6-tert-butyl-9-chlorobenzo[c]phenanthridine is CC(C)(C)c1nc2c3ccccc3ccc2c2cc(Cl)ccc12.
What is the InChIKey of 6-tert-butyl-9-chlorobenzo[c]phenanthridine?
The InChIKey is VCUJRBWBLGQAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN/c1-21(2,3)20-17-11-9-14(22)12-18(17)16-10-8-13-6-4-5-7-15(13)19(16)23-20/h4-12H,1-3H3.
What are the key properties of 6-tert-butyl-9-chlorobenzo[c]phenanthridine?
6-tert-butyl-9-chlorobenzo[c]phenanthridine has a molecular weight of 319.84 g/mol, XLogP of 6.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-9-chlorobenzo[c]phenanthridine is sourced from PubChem (CID 23628389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).